ID: ALA4472104

Max Phase: Preclinical

Molecular Formula: C21H18BrN3O4

Molecular Weight: 456.30

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccc(Br)cc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H18BrN3O4/c1-27-17-6-11(7-18(28-2)20(17)29-3)19(26)16-10-24-21(25-16)14-9-23-15-5-4-12(22)8-13(14)15/h4-10,23H,1-3H3,(H,24,25)

Standard InChI Key:  DEQSUXWEYVYPRZ-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: 456.30

Molecular Weight (Monoisotopic): 455.0481

AlogP: 4.58

#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: 9.90

CX Basic pKa: 3.92

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.11

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