ID: ALA140647

Max Phase: Preclinical

Molecular Formula: C15H11N5

Molecular Weight: 261.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2nc3cc(-n4ccnc4)ccc3[nH]2)nc1

Standard InChI:  InChI=1S/C15H11N5/c1-2-6-17-13(3-1)15-18-12-5-4-11(9-14(12)19-15)20-8-7-16-10-20/h1-10H,(H,18,19)

Standard InChI Key:  JEWVUZWRPYNJEE-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: 261.29

Molecular Weight (Monoisotopic): 261.1014

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.16

CX Basic pKa: 6.05

CX LogP: 2.22

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -2.16

References

1. Güngör T, Fouquet A, Teulon JM, Provost D, Cazes M, Cloarec A..  (1992)  Cardiotonic agents. Synthesis and cardiovascular properties of novel 2-arylbenzimidazoles and azabenzimidazoles.,  35  (23): [PMID:1447745] [10.1021/jm00101a024]

2.  (2014)  Inhibitors of inv(16) leukemia, 

Source

Source(2):

• Scientific Literature
• BindingDB Database