ID: ALA4529244

Max Phase: Preclinical

Molecular Formula: C21H19N3O4

Molecular Weight: 377.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H19N3O4/c1-26-17-9-14(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)13-4-5-15-12(8-13)6-7-22-15/h4-11,22H,1-3H3,(H,23,24)

Standard InChI Key:  CBDCJMIWSIDDKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 377.40

Molecular Weight (Monoisotopic): 377.1376

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 89.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa: 4.15

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.19

References

1. Wang Q, Arnst KE, Wang Y, Kumar G, Ma D, White SW, Miller DD, Li W, Li W..  (2019)  Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin.,  62  (14): [PMID:31251599] [10.1021/acs.jmedchem.9b00706]

Source

Source(1):

• Scientific Literature