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

ID: ALA2070323

Chembl Id: CHEMBL2070323

Cas Number: 10354-31-1

PubChem CID: 619869

Max Phase: Preclinical

Molecular Formula: C20H25NO6

Molecular Weight: 375.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,18,21-22H,6-7H2,1-5H3

Standard InChI Key:  SDMZMDLTNSKXGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2070323

   Diethyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

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: 375.42

Molecular Weight (Monoisotopic): 375.1682

AlogP: 2.76

#Rotatable Bonds: 6

Polar Surface Area: 94.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa:

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.08

References

1. 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