ID: ALA512326

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1

Standard InChI:  InChI=1S/C21H17N3O/c1-14-9-11-15(12-10-14)21(25)22-17-6-4-5-16(13-17)20-23-18-7-2-3-8-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Standard InChI Key:  RWDKKMZJXNWLED-UHFFFAOYSA-N

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

Properties

Molecular Weight: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 5.12

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.59

References

1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ..  (2009)  Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).,  19  (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034]

2. Keurulainen L, Siiskonen A, Nasereddin A, Kopelyanskiy D, Sacerdoti-Sierra N, Leino TO, Tammela P, Yli-Kauhaluoma J, Jaffe CL, Kiuru P..  (2015)  Synthesis and biological evaluation of 2-arylbenzimidazoles targeting Leishmania donovani.,  25  (9): [PMID:25827525] [10.1016/j.bmcl.2015.03.027]

Source

Source(1):

• Scientific Literature