ID: ALA2426087

Max Phase: Preclinical

Molecular Formula: C29H22ClN3O6

Molecular Weight: 543.96

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H22ClN3O6/c30-19-10-11-21-20(14-19)26(17-4-2-1-3-5-17)27(28(37)31-21)22-15-23(16-6-8-18(9-7-16)29(38)39)33(32-22)24(34)12-13-25(35)36/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)(H,38,39)

Standard InChI Key:  VEHLOEWERQVUHX-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: 543.96

Molecular Weight (Monoisotopic): 543.1197

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 140.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa:

CX LogP: 4.40

CX LogD: -2.01

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.75

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