ID: ALA4567888

Max Phase: Preclinical

Molecular Formula: C28H25N3O5

Molecular Weight: 483.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccc(OCc5ccccc5)cc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H25N3O5/c1-33-24-11-18(12-25(34-2)27(24)35-3)26(32)23-15-30-28(31-23)21-14-29-22-10-9-19(13-20(21)22)36-16-17-7-5-4-6-8-17/h4-15,29H,16H2,1-3H3,(H,30,31)

Standard InChI Key:  JFHVUEHDNZOJAE-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: 483.52

Molecular Weight (Monoisotopic): 483.1794

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 98.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.97

CX Basic pKa: 3.95

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

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