ID: ALA3409050

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C(C#N)=C/c2cc3ccccc3[nH]2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H18N2O3/c1-23-18-10-14(11-19(24-2)20(18)25-3)15(12-21)9-16-8-13-6-4-5-7-17(13)22-16/h4-11,22H,1-3H3/b15-9+

Standard InChI Key:  XTHURULJPZSEPP-OQLLNIDSSA-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: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.38

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]

2. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA..  (2019)  Recent update on anti-dengue drug discovery.,  176  [PMID:31128447] [10.1016/j.ejmech.2019.05.010]

Source

Source(1):

• Scientific Literature