ID: ALA2426080

Max Phase: Preclinical

Molecular Formula: C28H22Cl2FN3O2

Molecular Weight: 522.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCF)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H22Cl2FN3O2/c29-19-11-7-17(8-12-19)24-16-23(33-34(24)25(35)6-3-15-31)27-26(18-9-13-20(30)14-10-18)21-4-1-2-5-22(21)32-28(27)36/h1-2,4-5,7-14,24H,3,6,15-16H2,(H,32,36)

Standard InChI Key:  FLOXCMWUNARQCE-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: 522.41

Molecular Weight (Monoisotopic): 521.1073

AlogP: 6.93

#Rotatable Bonds: 6

Polar Surface Area: 65.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa:

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.88

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