diethyl 4-(2-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA1825007

Chembl Id: CHEMBL1825007

PubChem CID: 10970025

Max Phase: Preclinical

Molecular Formula: C19H23NO5

Molecular Weight: 345.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1O

Standard InChI:  InChI=1S/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)21/h7-10,17,20-21H,5-6H2,1-4H3

Standard InChI Key:  XAKUUOUNPCGTKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1825007

   Diethyl 1,4-dihydro-4-(2-hydroxyphenyl)-2,6-dimethyl-3,5-pyridine dicarboxylate

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: 345.40

Molecular Weight (Monoisotopic): 345.1576

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa:

CX LogP: 2.29

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.26

References

1. Waghmare A, Kanyalkar M, Joshi M, Srivastava S..  (2011)  In-vitro metabolic inhibition and antifertility effect facilitated by membrane alteration: search for novel antifertility agent using nifedipine analogues.,  46  (9): [PMID:21632156] [10.1016/j.ejmech.2011.05.022]

2. Murthy YL, Rajack A, Taraka Ramji M, Jeson babu J, Praveen Ch, Aruna Lakshmi K..  (2012)  Design, solvent free synthesis, and antimicrobial evaluation of 1,4 dihydropyridines.,  22  (18): [PMID:22901391] [10.1016/j.bmcl.2012.05.003]

Source

Source(1):

• Scientific Literature