2-(1H-indole-3-carbonyl)-N-methyl-thiazole-4-carboxamide

ID: ALA5198290

Chembl Id: CHEMBL5198290

PubChem CID: 118656024

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S

Molecular Weight: 285.33

Names and Identifiers

Canonical SMILES:  CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1

Standard InChI:  InChI=1S/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)

Standard InChI Key:  GOVAEEIQDCTMOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198290

   ---

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: 285.33

Molecular Weight (Monoisotopic): 285.0572

AlogP: 2.21

#Rotatable Bonds: 3

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -0.90

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]

2. Lin L, Dai Y, Xia Y..  (2022)  An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective.,  244  [PMID:36274276] [10.1016/j.ejmech.2022.114845]

Source

Source(1):

• Scientific Literature