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

ID: ALA5286891

Chembl Id: CHEMBL5286891

Max Phase: Preclinical

Molecular Formula: C18H12ClN3O3S

Molecular Weight: 385.83

Names and Identifiers

Canonical SMILES:  COc1cc2c(C(=O)Nc3nc4ccccc4s3)cc(O)nc2cc1Cl

Standard InChI:  InChI=1S/C18H12ClN3O3S/c1-25-14-6-9-10(7-16(23)20-13(9)8-11(14)19)17(24)22-18-21-12-4-2-3-5-15(12)26-18/h2-8H,1H3,(H,20,23)(H,21,22,24)

Standard InChI Key:  KTDPVVOWALYPNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286891

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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: 385.83

Molecular Weight (Monoisotopic): 385.0288

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.95

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