ID: ALA2426101

Max Phase: Preclinical

Molecular Formula: C29H24ClN3O4

Molecular Weight: 513.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C29H24ClN3O4/c1-17-6-8-19(9-7-17)27-21-4-2-3-5-22(21)31-29(37)28(27)23-16-24(18-10-12-20(30)13-11-18)33(32-23)25(34)14-15-26(35)36/h2-13,24H,14-16H2,1H3,(H,31,37)(H,35,36)

Standard InChI Key:  GELUCZZKUJDMCD-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: 513.98

Molecular Weight (Monoisotopic): 513.1455

AlogP: 5.70

#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: 3.83

CX Basic pKa:

CX LogP: 5.26

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.81

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