ID: ALA2335573

Max Phase: Preclinical

Molecular Formula: C20H17NO3

Molecular Weight: 319.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C#C/C=C\C#Cc2ccccn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H17NO3/c1-22-18-14-16(15-19(23-2)20(18)24-3)10-6-4-5-7-11-17-12-8-9-13-21-17/h4-5,8-9,12-15H,1-3H3/b5-4-

Standard InChI Key:  UIWWQMNABCPXHB-PLNGDYQASA-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: 319.36

Molecular Weight (Monoisotopic): 319.1208

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 40.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.45

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -0.05

References

1. Lo YH, Lin YT, Liu YP, Duh TH, Lu PJ, Wu MJ..  (2013)  Design, synthesis, biological evaluation and molecular modeling studies of 1-aryl-6-(3,4,5-trimethoxyphenyl)-3(Z)-hexen-1,5-diynes as a new class of potent antitumor agents.,  62  [PMID:23419737] [10.1016/j.ejmech.2013.01.011]

Source

Source(1):

• Scientific Literature