benzyl N-(4-{4-[(quinolin-4-yl)amino]benzamido}phenyl)carbamate

ID: ALA5269562

Chembl Id: CHEMBL5269562

Max Phase: Preclinical

Molecular Formula: C30H24N4O3

Molecular Weight: 488.55

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccccc34)cc2)cc1)OCc1ccccc1

Standard InChI:  InChI=1S/C30H24N4O3/c35-29(22-10-12-23(13-11-22)32-28-18-19-31-27-9-5-4-8-26(27)28)33-24-14-16-25(17-15-24)34-30(36)37-20-21-6-2-1-3-7-21/h1-19H,20H2,(H,31,32)(H,33,35)(H,34,36)

Standard InChI Key:  IYMVVPRGHKLCCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269562

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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: 488.55

Molecular Weight (Monoisotopic): 488.1848

AlogP: 6.98

#Rotatable Bonds: 7

Polar Surface Area: 92.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.09

CX Basic pKa: 7.30

CX LogP: 6.24

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.98

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]

2. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature