ID: ALA2425501

Max Phase: Preclinical

Molecular Formula: C21H21N3O5

Molecular Weight: 395.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2ncoc2-c2ccc(OC)c3c2ncn3C)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H21N3O5/c1-24-10-22-18-13(6-7-14(25-2)19(18)24)20-17(23-11-29-20)12-8-15(26-3)21(28-5)16(9-12)27-4/h6-11H,1-5H3

Standard InChI Key:  VWDMQTRMYZHESC-UHFFFAOYSA-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: 395.42

Molecular Weight (Monoisotopic): 395.1481

AlogP: 3.93

#Rotatable Bonds: 6

Polar Surface Area: 80.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.26

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.19

References

1. Zhou J, Jin J, Zhang Y, Yin Y, Chen X, Xu B..  (2013)  Synthesis and antiproliferative evaluation of novel benzoimidazole-contained oxazole-bridged analogs of combretastatin A-4.,  68  [PMID:23981529] [10.1016/j.ejmech.2013.08.006]

Source

Source(1):

• Scientific Literature