2-Cyclohexyl-2-phenyl-propionic acid 4-diethylamino-butyl ester

ID: ALA285898

Chembl Id: CHEMBL285898

PubChem CID: 15157140

Max Phase: Preclinical

Molecular Formula: C23H37NO2

Molecular Weight: 359.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1

Standard InChI:  InChI=1S/C23H37NO2/c1-4-24(5-2)18-12-13-19-26-22(25)23(3,20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6,8-9,14-15,21H,4-5,7,10-13,16-19H2,1-3H3

Standard InChI Key:  HXBKNTPSKWVIGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA285898

   2-Cyclohexyl-2-phenyl-propionic acid 4-diethylamino-butyl ester

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

Calculated Properties

Molecular Weight: 359.55

Molecular Weight (Monoisotopic): 359.2824

AlogP: 5.19

#Rotatable Bonds: 10

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.32

CX LogP: 5.77

CX LogD: 2.95

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.57

References

1. Leader H, Gordon RK, Baumgold J, Boyd VL, Newman AH, Smejkal RM, Chiang PK..  (1992)  Muscarinic receptor subtype specificity of (N,N-dialkylamino)alkyl 2-cyclohexyl-2-phenylpropionates: cylexphenes (cyclohexyl-substituted aprophen analogues).,  35  (7): [PMID:1560441] [10.1021/jm00085a017]

Source

Source(1):

• Scientific Literature