3,3'-((2,5-DIMETHYL-1,4-PHENYLENE)BIS(IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)AZO))BIS(4-CHLORO-N-(5-CHLORO-2-METHYLPHENYL)BENZAMIDE)
General Information
| Mainterm | 3,3'-((2,5-DIMETHYL-1,4-PHENYLENE)BIS(IMINO(1-ACETYL-2-OXO-2,1-ETHANEDIYL)AZO))BIS(4-CHLORO-N-(5-CHLORO-2-METHYLPHENYL)BENZAMIDE) |
| CAS Reg.No.(or other ID) | 5280-80-8 |
| Regnum |
178.3297 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110639 |
| IUPAC Name | 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(5-chloro-2-methylphenyl)benzamide |
| InChI | InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62) |
| InChI Key | MLIPLRICHBJSFY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=C(C=C2)Cl)N=NC(C(=O)C)C(=O)NC3=CC(=C(C=C3C)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)Cl)C)Cl)C |
| Molecular Formula | C44H38Cl4N8O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 916.638 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 14 |
| Complexity | 1560.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / + A A H A A A A A A A A A A A A A A A A A A A A A A A w Y M G D A A A A A A A B V A A A H g I Y A A A A D C 7 B m C Q y w I L A A A C K A q V S U A C C A A A l B w A I i A G A Z s g I Y D r J l 5 G U I Q h g l A D I y Y c c i A C O R A C A Q A I C A B C I A Q C A B A Q A I A A A A A A A A A = = |
| Topological Polar Surface Area | 200.0 |
| Monoisotopic Mass | 914.167 |
| Exact Mass | 916.164 |
| XLogP3 | None |
| XLogP3-AA | 10.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 62 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9116 |
| Human Intestinal Absorption | HIA+ | 0.9818 |
| Caco-2 Permeability | Caco2+ | 0.5233 |
| P-glycoprotein Substrate | Non-substrate | 0.6961 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5627 |
| Non-inhibitor | 0.8495 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9185 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9251 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7704 |
| CYP450 2D6 Substrate | Non-substrate | 0.8618 |
| CYP450 3A4 Substrate | Substrate | 0.5314 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6590 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5549 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9132 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6673 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5679 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7538 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9618 |
| Non-inhibitor | 0.9015 | |
| AMES Toxicity | Non AMES toxic | 0.9336 |
| Carcinogens | Carcinogens | 0.8775 |
| Fish Toxicity | High FHMT | 0.9834 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | Low HBT | 0.9094 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8034 |
| Carcinogenicity (Three-class) | Non-required | 0.5034 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7167 | LogS |
| Caco-2 Permeability | 1.4342 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1445 | LD50, mol/kg |
| Fish Toxicity | 0.5608 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2988 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-amino acid amide - Anilide - N-arylamide - Xylene - P-xylene - Halobenzene - Toluene - Chlorobenzene - Fatty acyl - Fatty amide - Benzenoid - 1,3-dicarbonyl compound - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxamide group - Ketone - Secondary carboxylic acid amide - Azo compound - Carboximidic acid - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
From ClassyFire