ID: ALA1332173

Max Phase: Preclinical

Molecular Formula: C28H22ClN3O4

Molecular Weight: 499.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccccc1

Standard InChI:  InChI=1S/C28H22ClN3O4/c29-19-11-12-21-20(15-19)26(18-9-5-2-6-10-18)27(28(36)30-21)22-16-23(17-7-3-1-4-8-17)32(31-22)24(33)13-14-25(34)35/h1-12,15,23H,13-14,16H2,(H,30,36)(H,34,35)

Standard InChI Key:  UKHXFNMEESCBBU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 499.95

Molecular Weight (Monoisotopic): 499.1299

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 103.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.03

CX Basic pKa: 0.67

CX LogP: 5.43

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays