ID: ALA2426095

Max Phase: Preclinical

Molecular Formula: C28H22BrN3O4

Molecular Weight: 544.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C28H22BrN3O4/c29-19-12-10-18(11-13-19)26-20-8-4-5-9-21(20)30-28(36)27(26)22-16-23(17-6-2-1-3-7-17)32(31-22)24(33)14-15-25(34)35/h1-13,23H,14-16H2,(H,30,36)(H,34,35)

Standard InChI Key:  KCLGHAMKAKRLDS-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: 544.41

Molecular Weight (Monoisotopic): 543.0794

AlogP: 5.50

#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: 3.96

CX Basic pKa:

CX LogP: 4.91

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.67

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