Diethyl 1-Benzyl-4-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate dihydrochloride

ID: ALA4542609

Chembl Id: CHEMBL4542609

PubChem CID: 155550995

Max Phase: Preclinical

Molecular Formula: C30H39Cl2N3O4

Molecular Weight: 503.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccc(CN2CCN(C)CC2)cc1.Cl.Cl

Standard InChI:  InChI=1S/C30H37N3O4.2ClH/c1-4-36-29(34)26-21-33(20-23-9-7-6-8-10-23)22-27(30(35)37-5-2)28(26)25-13-11-24(12-14-25)19-32-17-15-31(3)16-18-32;;/h6-14,21-22,28H,4-5,15-20H2,1-3H3;2*1H

Standard InChI Key:  QARAYPKUKSZAQV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 503.64

Molecular Weight (Monoisotopic): 503.2784

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 62.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 4.34

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.71

References

1. Valente S, Mellini P, Spallotta F, Carafa V, Nebbioso A, Polletta L, Carnevale I, Saladini S, Trisciuoglio D, Gabellini C, Tardugno M, Zwergel C, Cencioni C, Atlante S, Moniot S, Steegborn C, Budriesi R, Tafani M, Del Bufalo D, Altucci L, Gaetano C, Mai A..  (2016)  1,4-Dihydropyridines Active on the SIRT1/AMPK Pathway Ameliorate Skin Repair and Mitochondrial Function and Exhibit Inhibition of Proliferation in Cancer Cells.,  59  (4): [PMID:26689352] [10.1021/acs.jmedchem.5b01117]

Source

Source(1):

• Scientific Literature