ID: ALA2426090

Max Phase: Preclinical

Molecular Formula: C30H27ClN4O4

Molecular Weight: 543.02

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H27ClN4O4/c1-34(2)21-11-8-18(9-12-21)25-17-24(33-35(25)26(36)14-15-27(37)38)29-28(19-6-4-3-5-7-19)22-16-20(31)10-13-23(22)32-30(29)39/h3-13,16,25H,14-15,17H2,1-2H3,(H,32,39)(H,37,38)

Standard InChI Key:  OLORPKYJFYZVRR-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: 543.02

Molecular Weight (Monoisotopic): 542.1721

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 106.07

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: 4.88

CX LogP: 3.67

CX LogD: 1.68

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -0.94

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