diethyl 1-(3,4-dimethoxybenzyl)-4-(1H-indol-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA2315889

Chembl Id: CHEMBL2315889

PubChem CID: 71552789

Max Phase: Preclinical

Molecular Formula: C28H30N2O6

Molecular Weight: 490.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H30N2O6/c1-5-35-27(31)21-16-30(15-18-11-12-24(33-3)25(13-18)34-4)17-22(28(32)36-6-2)26(21)20-14-29-23-10-8-7-9-19(20)23/h7-14,16-17,26,29H,5-6,15H2,1-4H3

Standard InChI Key:  ABTAXWSUNAOHLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2315889

   diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)-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: 490.56

Molecular Weight (Monoisotopic): 490.2104

AlogP: 4.68

#Rotatable Bonds: 9

Polar Surface Area: 90.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.36

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