dimethyl 4-(1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ID: ALA5204506

PubChem CID: 5057943

Max Phase: Preclinical

Molecular Formula: C19H20N2O4

Molecular Weight: 340.38

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H20N2O4/c1-10-15(18(22)24-3)17(16(11(2)21-10)19(23)25-4)13-9-20-14-8-6-5-7-12(13)14/h5-9,17,20-21H,1-4H3

Standard InChI Key:  OYIYJVINXLABDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204506

   4-(1H-Indol-3-YL)-2,6-DI-ME-1,4-2H-pyridine-3,5-dicarboxylic acid dimethyl ester

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.38

Molecular Weight (Monoisotopic): 340.1423

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 80.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.25

References

1. Huang MX, Tian YJ, Han C, Liu RD, Xie X, Yuan Y, Yang YY, Li Z, Chen J, Luo HB, Wu Y..  (2022)  Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects.,  65  (12.0): [PMID:35666471] [10.1021/acs.jmedchem.2c00458]

Source

Source(1):

• Scientific Literature