N-(benzo[d]thiazol-2-yl)-2-hydroxy-6,7-dimethylquinoline-4-carboxamide

ID: ALA5290778

Chembl Id: CHEMBL5290778

Max Phase: Preclinical

Molecular Formula: C19H15N3O2S

Molecular Weight: 349.42

Names and Identifiers

Canonical SMILES:  Cc1cc2nc(O)cc(C(=O)Nc3nc4ccccc4s3)c2cc1C

Standard InChI:  InChI=1S/C19H15N3O2S/c1-10-7-12-13(9-17(23)20-15(12)8-11(10)2)18(24)22-19-21-14-5-3-4-6-16(14)25-19/h3-9H,1-2H3,(H,20,23)(H,21,22,24)

Standard InChI Key:  XMYNRVDBDSOTDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290778

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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: 349.42

Molecular Weight (Monoisotopic): 349.0885

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.52

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.89

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature