N-benzyl-2-(1H-indol-3-yl)thiazole-4-carboxamide

ID: ALA3618272

Chembl Id: CHEMBL3618272

PubChem CID: 137028291

Max Phase: Preclinical

Molecular Formula: C19H15N3OS

Molecular Weight: 333.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1csc(-c2c[nH]c3ccccc23)n1

Standard InChI:  InChI=1S/C19H15N3OS/c23-18(21-10-13-6-2-1-3-7-13)17-12-24-19(22-17)15-11-20-16-9-5-4-8-14(15)16/h1-9,11-12,20H,10H2,(H,21,23)

Standard InChI Key:  GZUWQNCEDDMGNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618272

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Molecule Features

Natural Product: No

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: 333.42

Molecular Weight (Monoisotopic): 333.0936

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.32

References

1. Tantak MP, Wang J, Singh RP, Kumar A, Shah K, Kumar D..  (2015)  2-(3'-Indolyl)-N-arylthiazole-4-carboxamides: Synthesis and evaluation of antibacterial and anticancer activities.,  25  (19): [PMID:26298501] [10.1016/j.bmcl.2015.07.105]

Source

Source(1):

• Scientific Literature