ID: ALA2425498

Max Phase: Preclinical

Molecular Formula: C23H25N3O6

Molecular Weight: 439.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CCCO)c23)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H25N3O6/c1-28-16-7-6-15(21-20(16)24-12-26(21)8-5-9-27)22-19(25-13-32-22)14-10-17(29-2)23(31-4)18(11-14)30-3/h6-7,10-13,27H,5,8-9H2,1-4H3

Standard InChI Key:  NZECNIFZHNYHLY-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: 439.47

Molecular Weight (Monoisotopic): 439.1743

AlogP: 3.78

#Rotatable Bonds: 9

Polar Surface Area: 101.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.51

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.26

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