ID: ALA3403567

Max Phase: Preclinical

Molecular Formula: C26H29NO2

Molecular Weight: 387.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCC=C1c2ccccc2CCc2ccccc21)C1CCCC=C1C(=O)O

Standard InChI:  InChI=1S/C26H29NO2/c1-27(25-15-7-6-13-24(25)26(28)29)18-8-14-23-21-11-4-2-9-19(21)16-17-20-10-3-5-12-22(20)23/h2-5,9-14,25H,6-8,15-18H2,1H3,(H,28,29)

Standard InChI Key:  NNBCORYWLLFRNN-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: 387.52

Molecular Weight (Monoisotopic): 387.2198

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 40.54

Molecular Species: ZWITTERION

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa: 9.84

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: 0.20

References

1. Vogensen SB, Jørgensen L, Madsen KK, Jurik A, Borkar N, Rosatelli E, Nielsen B, Ecker GF, Schousboe A, Clausen RP..  (2015)  Structure activity relationship of selective GABA uptake inhibitors.,  23  (10): [PMID:25882526] [10.1016/j.bmc.2015.03.060]

Source

Source(1):

• Scientific Literature