ID: ALA114667

Max Phase: Preclinical

Molecular Formula: C23H25N3O

Molecular Weight: 359.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(O)nc2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc21

Standard InChI:  InChI=1S/C23H25N3O/c1-25-22-17-19(9-10-21(22)24-23(25)27)8-5-13-26-14-11-20(12-15-26)16-18-6-3-2-4-7-18/h2-4,6-7,9-10,17,20H,11-16H2,1H3,(H,24,27)

Standard InChI Key:  VLIKCDNWZRYWFS-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: 359.47

Molecular Weight (Monoisotopic): 359.1998

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 41.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa: 8.02

CX LogP: 4.99

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.76

References

1. Wright JL, Gregory TF, Kesten SR, Boxer PA, Serpa KA, Meltzer LT, Wise LD, Espitia SA, Konkoy CS, Whittemore ER, Woodward RM..  (2000)  Subtype-selective N-methyl-D-aspartate receptor antagonists: synthesis and biological evaluation of 1-(heteroarylalkynyl)-4-benzylpiperidines.,  43  (18): [PMID:10978188] [10.1021/jm000023o]

Source

Source(1):

• Scientific Literature