ID: ALA505911

Max Phase: Preclinical

Molecular Formula: C14H9N5

Molecular Weight: 247.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccccn1)c1nc2cccnc2[nH]1

Standard InChI:  InChI=1S/C14H9N5/c15-9-10(8-11-4-1-2-6-16-11)13-18-12-5-3-7-17-14(12)19-13/h1-8H,(H,17,18,19)/b10-8+

Standard InChI Key:  SOAWKHXLKZRVRB-CSKARUKUSA-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: 247.26

Molecular Weight (Monoisotopic): 247.0858

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 78.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa: 4.11

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.59

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature