ID: ALA3237295

Max Phase: Preclinical

Molecular Formula: C25H24N2O6

Molecular Weight: 448.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(O)c1

Standard InChI:  InChI=1S/C25H24N2O6/c1-3-33-25(32)15-8-9-18(20(29)12-15)22-21(14(2)28)23(30)24(31)27(22)11-10-16-13-26-19-7-5-4-6-17(16)19/h4-9,12-13,22,26,29-30H,3,10-11H2,1-2H3

Standard InChI Key:  CNXFBAHAJJGIJV-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: 448.48

Molecular Weight (Monoisotopic): 448.1634

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 119.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa:

CX LogP: 3.00

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.44

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