2-Cyclohexyl-2-phenyl-propionic acid 5-diethylamino-pentyl ester

ID: ALA24369

Chembl Id: CHEMBL24369

PubChem CID: 15157141

Max Phase: Preclinical

Molecular Formula: C24H39NO2

Molecular Weight: 373.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H39NO2/c1-4-25(5-2)19-13-8-14-20-27-23(26)24(3,21-15-9-6-10-16-21)22-17-11-7-12-18-22/h6,9-10,15-16,22H,4-5,7-8,11-14,17-20H2,1-3H3

Standard InChI Key:  SHORJVPMMAZEFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA24369

   2-Cyclohexyl-2-phenyl-propionic acid 5-diethylamino-pentyl 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: 373.58

Molecular Weight (Monoisotopic): 373.2981

AlogP: 5.58

#Rotatable Bonds: 11

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: 10.33

CX LogP: 6.21

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.51

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