ID: ALA2426098

Max Phase: Preclinical

Molecular Formula: C28H21ClFN3O4

Molecular Weight: 517.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H21ClFN3O4/c29-18-9-5-17(6-10-18)26-20-3-1-2-4-21(20)31-28(37)27(26)22-15-23(16-7-11-19(30)12-8-16)33(32-22)24(34)13-14-25(35)36/h1-12,23H,13-15H2,(H,31,37)(H,35,36)

Standard InChI Key:  XEYPUMDHGXHSIM-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: 517.94

Molecular Weight (Monoisotopic): 517.1205

AlogP: 5.53

#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: 3.74

CX Basic pKa:

CX LogP: 4.89

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.95

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