2-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)thiazole-4-carboxamide

ID: ALA3618274

Chembl Id: CHEMBL3618274

PubChem CID: 137028293

Max Phase: Preclinical

Molecular Formula: C19H14BrN3O2S

Molecular Weight: 428.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccc(Br)cc34)n2)cc1

Standard InChI:  InChI=1S/C19H14BrN3O2S/c1-25-13-5-3-12(4-6-13)22-18(24)17-10-26-19(23-17)15-9-21-16-7-2-11(20)8-14(15)16/h2-10,21H,1H3,(H,22,24)

Standard InChI Key:  RAEWTCJNNIJRPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618274

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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: 428.31

Molecular Weight (Monoisotopic): 426.9990

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.44

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.45

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