ID: ALA3409059

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C(C#N)=C/c2c[nH]c3ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H18N2O3/c1-23-18-9-13(10-19(24-2)20(18)25-3)14(11-21)8-15-12-22-17-7-5-4-6-16(15)17/h4-10,12,22H,1-3H3/b14-8+

Standard InChI Key:  GSOMPNUIHGDPOV-RIYZIHGNSA-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: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.46

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