SID24813720

ID: ALA1472405

Chembl Id: CHEMBL1472405

PubChem CID: 2829906

Max Phase: Preclinical

Molecular Formula: C17H13Cl3N4O5S

Molecular Weight: 491.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(NC(S)=NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1

Standard InChI:  InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)

Standard InChI Key:  ROYRRLXVBMHJCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1472405

   3-{[({2,2,2-Trichloro-1-[(2-nitrobenzoyl)amino]ethyl}amino)carbonothioyl]amino}benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 491.74

Molecular Weight (Monoisotopic): 489.9672

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 133.93

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.73

CX Basic pKa: 1.52

CX LogP: 4.81

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.12

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays