N-(3-(benzo[d]thiazol-2-yl)phenyl)nicotinamide

ID: ALA5273527

Chembl Id: CHEMBL5273527

Max Phase: Preclinical

Molecular Formula: C19H13N3OS

Molecular Weight: 331.40

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccnc1

Standard InChI:  InChI=1S/C19H13N3OS/c23-18(14-6-4-10-20-12-14)21-15-7-3-5-13(11-15)19-22-16-8-1-2-9-17(16)24-19/h1-12H,(H,21,23)

Standard InChI Key:  YELCISSINFLKLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273527

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.40

Molecular Weight (Monoisotopic): 331.0779

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -2.30

References

1. Ammazzalorso A, Carradori S, Amoroso R, Fernández IF..  (2020)  2-substituted benzothiazoles as antiproliferative agents: Novel insights on structure-activity relationships.,  207  [PMID:32898763] [10.1016/j.ejmech.2020.112762]

Source

Source(1):

• Scientific Literature