SID49675145

ID: ALA1511922

Chembl Id: CHEMBL1511922

Cas Number: 878576-89-7

PubChem CID: 7598302

Max Phase: Preclinical

Molecular Formula: C14H10ClN3OS

Molecular Weight: 303.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1

Standard InChI:  InChI=1S/C14H10ClN3OS/c1-8-17-11-3-2-10(7-13(11)20-8)18-14(19)12-6-9(15)4-5-16-12/h2-7H,1H3,(H,18,19)

Standard InChI Key:  NMSMPALYUGTDRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1511922

   4-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide

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: 303.77

Molecular Weight (Monoisotopic): 303.0233

AlogP: 3.91

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: 2.98

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -2.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays