ID: ALA5277432

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O3S

Molecular Weight: 453.95

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C23H20ClN3O3S/c1-30-23(29)20(10-14-12-26-18-5-3-2-4-16(14)18)27-22(28)13-31-21-8-9-25-19-11-15(24)6-7-17(19)21/h2-9,11-12,20,26H,10,13H2,1H3,(H,27,28)/t20-/m0/s1

Standard InChI Key:  QUBNSRCZFVGMTE-FQEVSTJZSA-N

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

Properties

Molecular Weight: 453.95

Molecular Weight (Monoisotopic): 453.0914

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 3.59

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.06

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