4-(4-(4-Methylpyridin-3-yl)-1H-benzo[d]imidazol-1-yl)thiazole

ID: ALA3781910

Chembl Id: CHEMBL3781910

PubChem CID: 56952125

Max Phase: Preclinical

Molecular Formula: C16H12N4S

Molecular Weight: 292.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccncc1-c1cccc2c1ncn2-c1cscn1

Standard InChI:  InChI=1S/C16H12N4S/c1-11-5-6-17-7-13(11)12-3-2-4-14-16(12)18-9-20(14)15-8-21-10-19-15/h2-10H,1H3

Standard InChI Key:  WPGKCYCVJIWPLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781910

   4-[4-(4-Methylpyridin-3-yl)benzimidazol-1-yl]-1,3-thiazole

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: 292.37

Molecular Weight (Monoisotopic): 292.0783

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.44

CX LogP: 3.34

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.27

References

1. Huang A, Jayaraman L, Fura A, Vite GD, Trainor GL, Gottardis MM, Spires TE, Spires VM, Rizzo CA, Obermeier MT, Elzinga PA, Todderud G, Fan Y, Newitt JA, Beyer SM, Zhu Y, Warrack BM, Goodenough AK, Tebben AJ, Doweyko AM, Gold DL, Balog A..  (2016)  Discovery of the Selective CYP17A1 Lyase Inhibitor BMS-351 for the Treatment of Prostate Cancer.,  7  (1): [PMID:26819663] [10.1021/acsmedchemlett.5b00310]

Source

Source(1):

• Scientific Literature