Diethyl-1-(3,4-dimethoxybenzyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA2315896

Chembl Id: CHEMBL2315896

PubChem CID: 71552873

Max Phase: Preclinical

Molecular Formula: C26H28N2O8

Molecular Weight: 496.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C26H28N2O8/c1-5-35-25(29)20-15-27(14-17-10-11-22(33-3)23(12-17)34-4)16-21(26(30)36-6-2)24(20)18-8-7-9-19(13-18)28(31)32/h7-13,15-16,24H,5-6,14H2,1-4H3

Standard InChI Key:  LGVAHROYOHSZDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2315896

   diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-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: 496.52

Molecular Weight (Monoisotopic): 496.1846

AlogP: 4.11

#Rotatable Bonds: 10

Polar Surface Area: 117.44

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.77

References

1. Poondra RR, Nallamelli RV, Meda CL, Srinivas BN, Grover A, Muttabathula J, Voleti SR, Sridhar B, Pal M, Parsa KV..  (2013)  Discovery of novel 1,4-dihydropyridine-based PDE4 inhibitors.,  23  (4): [PMID:23294698] [10.1016/j.bmcl.2012.11.121]

Source

Source(1):

• Scientific Literature