ID: ALA146764

Max Phase: Preclinical

Molecular Formula: C17H24N4S

Molecular Weight: 316.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1

Standard InChI:  InChI=1S/C17H24N4S/c1-14-18-17(20-19-14)22-12-11-21-9-7-16(8-10-21)13-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,18,19,20)

Standard InChI Key:  BGXTYTCBNXGQNV-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: 316.47

Molecular Weight (Monoisotopic): 316.1722

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.39

CX Basic pKa: 8.43

CX LogP: 3.56

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.76

References

1. Gregory TF, Wright JL, Wise LD, Meltzer LT, Serpa KA, Konkoy CS, Whittemore ER, Woodward RM..  (2000)  Parallel synthesis of a series of subtype-selective NMDA receptor antagonists.,  10  (6): [PMID:10741546] [10.1016/s0960-894x(00)00035-4]

Source

Source(1):

• Scientific Literature