Methyl 3-(4-(3,4,5-Trimethoxybenzoyl)-1H-imidazole-2-yl)-1H-indole-6-carboxylate

ID: ALA4475704

Chembl Id: CHEMBL4475704

PubChem CID: 155537929

Max Phase: Preclinical

Molecular Formula: C23H21N3O6

Molecular Weight: 435.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc2c(-c3nc(C(=O)c4cc(OC)c(OC)c(OC)c4)c[nH]3)c[nH]c2c1

Standard InChI:  InChI=1S/C23H21N3O6/c1-29-18-8-13(9-19(30-2)21(18)31-3)20(27)17-11-25-22(26-17)15-10-24-16-7-12(23(28)32-4)5-6-14(15)16/h5-11,24H,1-4H3,(H,25,26)

Standard InChI Key:  TXFUDICUOPBUEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475704

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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

Calculated Properties

Molecular Weight: 435.44

Molecular Weight (Monoisotopic): 435.1430

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 115.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: 3.92

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.06

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