N-Benzyl-2-(3-carbamoyl-4-(piperidin-1-yl)phenyl)-3-hydroxy-4-oxo-1,4-dihydroquinoline-7-carboxamide

ID: ALA4088864

Chembl Id: CHEMBL4088864

PubChem CID: 137643233

Max Phase: Preclinical

Molecular Formula: C29H28N4O4

Molecular Weight: 496.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc(-c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c(=O)c2O)ccc1N1CCCCC1

Standard InChI:  InChI=1S/C29H28N4O4/c30-28(36)22-15-19(10-12-24(22)33-13-5-2-6-14-33)25-27(35)26(34)21-11-9-20(16-23(21)32-25)29(37)31-17-18-7-3-1-4-8-18/h1,3-4,7-12,15-16,35H,2,5-6,13-14,17H2,(H2,30,36)(H,31,37)(H,32,34)

Standard InChI Key:  VYNPGCZPSZTZMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088864

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.57

Molecular Weight (Monoisotopic): 496.2111

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 128.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.70

CX Basic pKa: 4.21

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.79

References

1. Burglová K, Rylová G, Markos A, Prichystalova H, Soural M, Petracek M, Medvedikova M, Tejral G, Sopko B, Hradil P, Dzubak P, Hajduch M, Hlavac J..  (2018)  Identification of Eukaryotic Translation Elongation Factor 1-α 1 Gamendazole-Binding Site for Binding of 3-Hydroxy-4(1 H)-quinolinones as Novel Ligands with Anticancer Activity.,  61  (7): [PMID:29498519] [10.1021/acs.jmedchem.8b00078]

Source

Source(1):

• Scientific Literature