ID: ALA2426088

Max Phase: Preclinical

Molecular Formula: C30H24ClN3O6

Molecular Weight: 557.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1

Standard InChI:  InChI=1S/C30H24ClN3O6/c1-40-30(39)19-9-7-17(8-10-19)24-16-23(33-34(24)25(35)13-14-26(36)37)28-27(18-5-3-2-4-6-18)21-15-20(31)11-12-22(21)32-29(28)38/h2-12,15,24H,13-14,16H2,1H3,(H,32,38)(H,36,37)

Standard InChI Key:  WIWFEQWFWKMJQZ-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: 557.99

Molecular Weight (Monoisotopic): 557.1354

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 129.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 4.75

CX LogD: 1.45

Aromatic Rings: 4

Heavy Atoms: 40

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