rac-(E)-4-{3-[4-(4-Bromophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl}-4-oxobut-2-enoic Acid

ID: ALA2426072

Chembl Id: CHEMBL2426072

PubChem CID: 136244089

Max Phase: Preclinical

Molecular Formula: C28H19BrClN3O4

Molecular Weight: 576.83

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H19BrClN3O4/c29-18-9-5-17(6-10-18)26-20-3-1-2-4-21(20)31-28(37)27(26)22-15-23(16-7-11-19(30)12-8-16)33(32-22)24(34)13-14-25(35)36/h1-14,23H,15H2,(H,31,37)(H,35,36)/b14-13+

Standard InChI Key:  ZQRQLCVEOGQBJA-BUHFOSPRSA-N

Alternative Forms

1. Parent:

   

   ALA2426072

   ---

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: 576.83

Molecular Weight (Monoisotopic): 575.0247

AlogP: 5.93

#Rotatable Bonds: 5

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: 3.10

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.61

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