ID: ALA4444222

Max Phase: Preclinical

Molecular Formula: C22H21N3O4

Molecular Weight: 391.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4c(C)cccc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H21N3O4/c1-12-6-5-7-14-15(10-23-19(12)14)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)

Standard InChI Key:  JXHNTILYTVTYTI-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: 391.43

Molecular Weight (Monoisotopic): 391.1532

AlogP: 4.12

#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: 9.94

CX Basic pKa: 3.94

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.14

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