ID: ALA339434

Max Phase: Preclinical

Molecular Formula: C17H27NO

Molecular Weight: 261.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC3C[C@H](CCO)CCC3C1CC[C@@H]2C#N

Standard InChI:  InChI=1S/C17H27NO/c1-17-8-6-13-10-12(7-9-19)2-4-15(13)16(17)5-3-14(17)11-18/h12-16,19H,2-10H2,1H3/t12-,13?,14+,15?,16?,17+/m0/s1

Standard InChI Key:  TYPZAXRTOQNDAJ-CXNWUEELSA-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: 261.41

Molecular Weight (Monoisotopic): 261.2093

AlogP: 3.75

#Rotatable Bonds: 2

Polar Surface Area: 44.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: 2.13

References

1. Hu Y, Zorumski CF, Covey DF..  (1993)  Neurosteroid analogues: structure-activity studies of benz[e]indene modulators of GABAA receptor function. 1. The effect of 6-methyl substitution on the electrophysiological activity of 7-substituted benz[e]indene-3-carbonitriles.,  36  (24): [PMID:8254624] [10.1021/jm00076a025]

2. Han M, Hu Y, Zorumski CF, Covey DF..  (1995)  Neurosteroid analogues. 3. The synthesis and electrophysiological evaluation of benz[e]indene congeners of neuroactive steroids having the 5 beta-configuration.,  38  (22): [PMID:7473583] [10.1021/jm00022a021]

3. Covey DF, Hu Y, Bouley MG, Holland KD, Rodgers-Neame NT, Isenberg KE, Zorumski CF..  (1993)  Modulation of GABAA receptor function by benz[e]indenes and phenanthrenes.,  36  (5): [PMID:8388475] [10.1021/jm00057a012]

Source

Source(1):

• Scientific Literature