ID: ALA309357

Max Phase: Preclinical

Molecular Formula: C20H31NO

Molecular Weight: 301.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C

Standard InChI:  InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3

Standard InChI Key:  QOBGWWQAMAPULA-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: 301.47

Molecular Weight (Monoisotopic): 301.2406

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 4.30

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.74

References

1. Dhar TG, Borden LA, Tyagarajan S, Smith KE, Branchek TA, Weinshank RL, Gluchowski C..  (1994)  Design, synthesis and evaluation of substituted triarylnipecotic acid derivatives as GABA uptake inhibitors: identification of a ligand with moderate affinity and selectivity for the cloned human GABA transporter GAT-3.,  37  (15): [PMID:8057281] [10.1021/jm00041a012]

Source

Source(1):

• Scientific Literature