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

ID: ALA3618278

Chembl Id: CHEMBL3618278

PubChem CID: 122190915

Max Phase: Preclinical

Molecular Formula: C25H18ClN3OS

Molecular Weight: 443.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1csc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1

Standard InChI:  InChI=1S/C25H18ClN3OS/c26-18-12-10-17(11-13-18)14-29-15-21(20-8-4-5-9-23(20)29)25-28-22(16-31-25)24(30)27-19-6-2-1-3-7-19/h1-13,15-16H,14H2,(H,27,30)

Standard InChI Key:  RRJJCBUACDJPPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618278

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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: 443.96

Molecular Weight (Monoisotopic): 443.0859

AlogP: 6.72

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.83

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