[1-[(4-methoxyphenyl)methyl]indol-3-yl]-thiazol-2-yl-methanone

ID: ALA5179114

Chembl Id: CHEMBL5179114

PubChem CID: 168272242

Max Phase: Preclinical

Molecular Formula: C20H16N2O2S

Molecular Weight: 348.43

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cc(C(=O)c3nccs3)c3ccccc32)cc1

Standard InChI:  InChI=1S/C20H16N2O2S/c1-24-15-8-6-14(7-9-15)12-22-13-17(16-4-2-3-5-18(16)22)19(23)20-21-10-11-25-20/h2-11,13H,12H2,1H3

Standard InChI Key:  UKCXVSBMMYPENO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179114

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.43

Molecular Weight (Monoisotopic): 348.0932

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.53

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.20

References

1. Grycová A, Joo H, Maier V, Illés P, Vyhlídalová B, Poulíková K, Sládeková L, Nádvorník P, Vrzal R, Zemánková L, Pečinková P, Poruba M, Zapletalová I, Večeřa R, Anzenbacher P, Ehrmann J, Ondra P, Jung JW, Mani S, Dvořák Z..  (2022)  Targeting the Aryl Hydrocarbon Receptor with Microbial Metabolite Mimics Alleviates Experimental Colitis in Mice.,  65  (9.0): [PMID:35416668] [10.1021/acs.jmedchem.2c00208]

Source

Source(1):

• Scientific Literature