SID49679500

ID: ALA1982888

Chembl Id: CHEMBL1982888

PubChem CID: 1613877

Max Phase: Preclinical

Molecular Formula: C21H11ClN2O4S

Molecular Weight: 422.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl

Standard InChI:  InChI=1S/C21H11ClN2O4S/c22-14-9-11(5-7-13(14)20(26)27)17-8-6-12(28-17)10-18-19(25)24-16-4-2-1-3-15(16)23-21(24)29-18/h1-10H,(H,26,27)/b18-10+

Standard InChI Key:  BLROOPWXPSGUBH-VCHYOVAHSA-N

Alternative Forms

1. Parent:

   

   ALA1982888

   2-chloro-4-{5-[(E)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-2-furyl}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: 422.85

Molecular Weight (Monoisotopic): 422.0128

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 84.81

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.90

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 1.09

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays