SID7970551

ID: ALA1598249

Chembl Id: CHEMBL1598249

Cas Number: 852135-10-5

PubChem CID: 5310246

Max Phase: Preclinical

Molecular Formula: C19H16N4O2S

Molecular Weight: 364.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1

Standard InChI:  InChI=1S/C19H16N4O2S/c1-12-17(18(24)21-14-7-9-20-10-8-14)26-19-22-16(11-23(12)19)13-3-5-15(25-2)6-4-13/h3-11H,1-2H3,(H,20,21,24)

Standard InChI Key:  BGCCAUJOMXNARX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1598249

   6-(4-methoxyphenyl)-3-methyl-N-pyridin-4-ylimidazo[2,1-b][1,3]thiazole-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: 364.43

Molecular Weight (Monoisotopic): 364.0994

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: 5.59

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays