ID: ALA4560897

Max Phase: Preclinical

Molecular Formula: C21H18FN3O4

Molecular Weight: 395.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(F)c34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H18FN3O4/c1-27-16-7-11(8-17(28-2)20(16)29-3)19(26)15-10-24-21(25-15)12-9-23-14-6-4-5-13(22)18(12)14/h4-10,23H,1-3H3,(H,24,25)

Standard InChI Key:  QCHSHTKZUYZPQH-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: 395.39

Molecular Weight (Monoisotopic): 395.1281

AlogP: 3.95

#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: 9.82

CX Basic pKa: 3.86

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.29

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