Propiverine

ID: ALA1078261

Chembl Id: CHEMBL1078261

Cas Number: 60569-19-9

PubChem CID: 4942

Max Phase: Approved

Molecular Formula: C23H29NO3

Molecular Weight: 367.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Mictonetten | Propiverine | NSC-172140 | Propiverine|60569-19-9|1-Methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate|Propiverine [INN]|(1-methyl-4-piperidyl) 2,2-diphenyl-2-propoxy-acetate|(1-methylpiperidin-4-yl) 2,2-diphenyl-2-propoxyacetate|1-Methyl-4-piperidyl diphenylpropoxyacetate|CHEBI:8493|Mictonetten|Propiverine (INN)|468GE2241L|Propiverino|Propiverinum|Propiverinum [INN-Latin]|Propiverino [INN-Spanish]|NCGC00181103-01|Propiverine [INN:BAN]|1-Methyl-4-piperidyl O-propylbenzilate|UNII-46Show More⌵

Trade Names(3): Detrunorm | Detrunorm xl | Mictonorm

Canonical SMILES:  CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

Standard InChI Key:  QPCVHQBVMYCJOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1078261

   PROPIVERINE

2. Alternative Forms:

   

   ALA1078261

   Propiverine hydrochloride

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.49

Molecular Weight (Monoisotopic): 367.2147

AlogP: 3.99

#Rotatable Bonds: 7

Polar Surface Area: 38.77

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 4.25

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.20

References

1. Sui X, Sun J, Li H, Wang Y, Liu J, Liu X, Zhang W, Chen L, He Z..  (2009)  Prediction of volume of distribution values in human using immobilized artificial membrane partitioning coefficients, the fraction of compound ionized and plasma protein binding data.,  44  (11): [PMID:19586686] [10.1016/j.ejmech.2009.06.004]

2. Guerra A, Campillo NE, Páez JA..  (2010)  Neural computational prediction of oral drug absorption based on CODES 2D descriptors.,  45  (3): [PMID:20022146] [10.1016/j.ejmech.2009.11.034]

3. PubChem BioAssay data set, 

4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

5. IC50 data for the L-type calcium channel extracted from a set of literature articles, 

6. WHO Anatomical Therapeutic Chemical Classification, 

7. British National Formulary (72nd edition), 

8. Unpublished dataset, 

9. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

10. Sutherland JJ, Yonchev D, Fekete A, Urban L..  (2023)  A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.,  14  (1): [PMID:37468498] [10.1038/s41467-023-40064-9]

Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• Fraunhofer HDAC6