ID: ALA20928

Max Phase: Preclinical

Molecular Formula: C18H27NO

Molecular Weight: 273.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CCCCC1N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C18H27NO/c20-18-9-5-4-8-17(18)19-12-10-16(11-13-19)14-15-6-2-1-3-7-15/h1-3,6-7,16-18,20H,4-5,8-14H2

Standard InChI Key:  ZENDJZOIUGRXAX-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: 273.42

Molecular Weight (Monoisotopic): 273.2093

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.11

CX LogP: 3.63

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: 0.23

References

1. Rogers GA, Parsons SM, Anderson DC, Nilsson LM, Bahr BA, Kornreich WD, Kaufman R, Jacobs RS, Kirtman B..  (1989)  Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol).,  32  (6): [PMID:2724295] [10.1021/jm00126a013]

2. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature