ID: ALA2425502

Max Phase: Preclinical

Molecular Formula: C22H21N3O7

Molecular Weight: 439.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)n1cnc2c(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)ccc(OC)c21

Standard InChI:  InChI=1S/C22H21N3O7/c1-27-14-7-6-13(18-19(14)25(10-23-18)22(26)31-5)20-17(24-11-32-20)12-8-15(28-2)21(30-4)16(9-12)29-3/h6-11H,1-5H3

Standard InChI Key:  HPVSNUVYDKRALL-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: 439.42

Molecular Weight (Monoisotopic): 439.1380

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 107.07

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.21

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