1H-indol-3-yl(1,3-thiazol-2-yl)methanone

ID: ALA3259980

Chembl Id: CHEMBL3259980

PubChem CID: 69252541

Max Phase: Preclinical

Molecular Formula: C12H8N2OS

Molecular Weight: 228.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1nccs1)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C12H8N2OS/c15-11(12-13-5-6-16-12)9-7-14-10-4-2-1-3-8(9)10/h1-7,14H

Standard InChI Key:  DFYPIVYFSGGXGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3259980

   Indothiazinone

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 228.28

Molecular Weight (Monoisotopic): 228.0357

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.75

CX Basic pKa: 0.53

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.62

References

1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R..  (2014)  Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae.,  77  (4): [PMID:24697522] [10.1021/np500144t]

2. 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