rac-4-(5-(4-chlorophenyl)-3-(4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid

ID: ALA2426097

Chembl Id: CHEMBL2426097

PubChem CID: 136239492

Max Phase: Preclinical

Molecular Formula: C28H21Cl2N3O4

Molecular Weight: 534.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H21Cl2N3O4/c29-18-9-5-16(6-10-18)23-15-22(32-33(23)24(34)13-14-25(35)36)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)37/h1-12,23H,13-15H2,(H,31,37)(H,35,36)

Standard InChI Key:  PXQFOMCFQUXMBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2426097

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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: 534.40

Molecular Weight (Monoisotopic): 533.0909

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 102.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.71

References

1. Acker TM, Khatri A, Vance KM, Slabber C, Bacsa J, Snyder JP, Traynelis SF, Liotta DC..  (2013)  Structure-activity relationships and pharmacophore model of a noncompetitive pyrazoline containing class of GluN2C/GluN2D selective antagonists.,  56  (16): [PMID:23909910] [10.1021/jm400652r]

Source

Source(1):

• Scientific Literature