Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediylazo]]bis[4-chloro-N-(3-chloro-2-
General Information
| Mainterm | Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediylazo]]bis[4-chloro-N-(3-chloro-2- |
| CAS Reg.No.(or other ID) | 5580-57-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110674 |
| IUPAC Name | 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide |
| InChI | InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62) |
| InChI Key | PFTIMORLWNOYIQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)NC3=C(C(=CC=C3)Cl)C)Cl)Cl)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C(=CC=C5)Cl)C)Cl |
| Molecular Formula | C43H35Cl5N8O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 937.053 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 14 |
| Complexity | 1680.0 |
| 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 H U I Q h g l A D I y Y c c i A C O B A C A Q A I D A B A I A Q C A B A Y A I A A A A A A A A A = = |
| Topological Polar Surface Area | 200.0 |
| Monoisotopic Mass | 934.112 |
| Exact Mass | 936.109 |
| XLogP3 | None |
| XLogP3-AA | 11.1 |
| 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 - Diaminotoluene - N-arylamide - Halobenzene - Toluene - Chlorobenzene - Aryl chloride - Fatty amide - Aryl halide - 1,3-dicarbonyl compound - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Ketone - Azo compound - Carboxamide group - Secondary carboxylic acid amide - 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