4-(3-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid

ID: ALA4447266

Chembl Id: CHEMBL4447266

PubChem CID: 3113150

Max Phase: Preclinical

Molecular Formula: C28H21Br2N3O4

Molecular Weight: 623.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C28H21Br2N3O4/c29-18-8-6-16(7-9-18)23-15-22(32-33(23)24(34)12-13-25(35)36)27-26(17-4-2-1-3-5-17)20-14-19(30)10-11-21(20)31-28(27)37/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)

Standard InChI Key:  VXQKNIKPZQKQEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447266

   4-[5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 623.30

Molecular Weight (Monoisotopic): 620.9899

AlogP: 6.26

#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: 3.84

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.70

References

1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT..  (2018)  Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action.,  62  (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640]

Source

Source(1):

• Scientific Literature