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

ID: ALA3618279

Chembl Id: CHEMBL3618279

PubChem CID: 122190916

Max Phase: Preclinical

Molecular Formula: C26H20ClN3O2S

Molecular Weight: 473.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2csc(-c3cn(Cc4ccc(Cl)cc4)c4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C26H20ClN3O2S/c1-32-20-12-10-19(11-13-20)28-25(31)23-16-33-26(29-23)22-15-30(24-5-3-2-4-21(22)24)14-17-6-8-18(27)9-7-17/h2-13,15-16H,14H2,1H3,(H,28,31)

Standard InChI Key:  DKLQTVNXBMOPKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618279

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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: 473.99

Molecular Weight (Monoisotopic): 473.0965

AlogP: 6.73

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.74

CX Basic pKa:

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.76

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