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

ID: ALA3618275

Chembl Id: CHEMBL3618275

PubChem CID: 137028294

Max Phase: Preclinical

Molecular Formula: C21H18BrN3O4S

Molecular Weight: 488.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2csc(-c3c[nH]c4ccc(Br)cc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H18BrN3O4S/c1-27-17-7-12(8-18(28-2)19(17)29-3)24-20(26)16-10-30-21(25-16)14-9-23-15-5-4-11(22)6-13(14)15/h4-10,23H,1-3H3,(H,24,26)

Standard InChI Key:  WLQTWIDWFHGUOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618275

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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: 488.36

Molecular Weight (Monoisotopic): 487.0201

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 85.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.15

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