3-((2-chloro-8-methylquinolin-3-yl)(4-methylpiperazin-1-yl)methyl)-4-hydroxy-2H-chromen-2-one

ID: ALA5274772

Chembl Id: CHEMBL5274772

Max Phase: Preclinical

Molecular Formula: C25H24ClN3O3

Molecular Weight: 449.94

Names and Identifiers

Canonical SMILES:  Cc1cccc2cc(C(c3c(O)c4ccccc4oc3=O)N3CCN(C)CC3)c(Cl)nc12

Standard InChI:  InChI=1S/C25H24ClN3O3/c1-15-6-5-7-16-14-18(24(26)27-21(15)16)22(29-12-10-28(2)11-13-29)20-23(30)17-8-3-4-9-19(17)32-25(20)31/h3-9,14,22,30H,10-13H2,1-2H3

Standard InChI Key:  XJFJGAUTSBJLMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274772

   ---

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: 449.94

Molecular Weight (Monoisotopic): 449.1506

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 69.81

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.32

CX Basic pKa: 7.41

CX LogP: 2.14

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.65

References

1. Kapil S, Singh PK, Silakari O..  (2018)  An update on small molecule strategies targeting leishmaniasis.,  157  [PMID:30099256] [10.1016/j.ejmech.2018.08.012]

2. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature