ID: ALA3409060

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C(C#N)=C/c2c[nH]c3ccccc23)cc1OC

Standard InChI:  InChI=1S/C19H16N2O2/c1-22-18-8-7-13(10-19(18)23-2)14(11-20)9-15-12-21-17-6-4-3-5-16(15)17/h3-10,12,21H,1-2H3/b14-9+

Standard InChI Key:  HKGQRKMBBSEUMP-NTEUORMPSA-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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.70

References

1. Penthala NR, Zong H, Ketkar A, Madadi NR, Janganati V, Eoff RL, Guzman ML, Crooks PA..  (2015)  Synthesis, anticancer activity and molecular docking studies on a series of heterocyclic trans-cyanocombretastatin analogues as antitubulin agents.,  92  [PMID:25557492] [10.1016/j.ejmech.2014.12.050]

Source

Source(1):

• Scientific Literature