ID: ALA3409052

Max Phase: Preclinical

Molecular Formula: C28H23N3O3

Molecular Weight: 449.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C(C#N)=C/c2cc3ccccc3n2Cc2ccc(C#N)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H23N3O3/c1-32-26-14-22(15-27(33-2)28(26)34-3)23(17-30)13-24-12-21-6-4-5-7-25(21)31(24)18-20-10-8-19(16-29)9-11-20/h4-15H,18H2,1-3H3/b23-13+

Standard InChI Key:  YZWXLKXWHXKCBR-YDZHTSKRSA-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: 449.51

Molecular Weight (Monoisotopic): 449.1739

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 80.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.86

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