1-Benzyl-3,5-diethyl-4-phenylpyridine-1,3,5(4H)-tricarboxylate

ID: ALA4538605

PubChem CID: 155548938

Max Phase: Preclinical

Molecular Formula: C25H25NO6

Molecular Weight: 435.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CN(C(=O)OCc2ccccc2)C=C(C(=O)OCC)C1c1ccccc1

Standard InChI:  InChI=1S/C25H25NO6/c1-3-30-23(27)20-15-26(25(29)32-17-18-11-7-5-8-12-18)16-21(24(28)31-4-2)22(20)19-13-9-6-10-14-19/h5-16,22H,3-4,17H2,1-2H3

Standard InChI Key:  XIGSWWMCBPHILI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.5527  -15.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1273  -12.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8458   -8.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8449   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8431  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5590   -9.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8423  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 31  2  0
 26 32  2  0
 11 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538605

   ---

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: 435.48

Molecular Weight (Monoisotopic): 435.1682

AlogP: 4.32

#Rotatable Bonds: 7

Polar Surface Area: 82.14

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.29

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