ID: ALA3237299

Max Phase: Preclinical

Molecular Formula: C24H23N3O4

Molecular Weight: 417.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(C2C(C(C)=O)=C(N)C(=O)N2CCc2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C24H23N3O4/c1-14(28)20-21(25)23(29)27(12-11-17-13-26-19-6-4-3-5-18(17)19)22(20)15-7-9-16(10-8-15)24(30)31-2/h3-10,13,22,26H,11-12,25H2,1-2H3

Standard InChI Key:  JBBIPAQIPYORNF-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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 2.88

#Rotatable Bonds: 6

Polar Surface Area: 105.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.50

References

1. Zimmerman SS, Khatri A, Garnier-Amblard EC, Mullasseril P, Kurtkaya NL, Gyoneva S, Hansen KB, Traynelis SF, Liotta DC..  (2014)  Design, synthesis, and structure-activity relationship of a novel series of GluN2C-selective potentiators.,  57  (6): [PMID:24512267] [10.1021/jm401695d]

Source

Source(1):

• Scientific Literature