4-(2-Anthracen-9-yl-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

ID: ALA3392228

PubChem CID: 44318679

Max Phase: Preclinical

Molecular Formula: C33H31NO4

Molecular Weight: 505.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1c2ccccc2cc2ccccc12

Standard InChI:  InChI=1S/C33H31NO4/c1-5-37-32(35)28-20(3)34-21(4)29(33(36)38-6-2)31(28)27-18-12-11-17-26(27)30-24-15-9-7-13-22(24)19-23-14-8-10-16-25(23)30/h7-19,31,34H,5-6H2,1-4H3

Standard InChI Key:  MZUWUOHYPWPBOP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392228

   Diethyl 4-(2-anthracen-9-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-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: 505.61

Molecular Weight (Monoisotopic): 505.2253

AlogP: 7.02

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.17

References

1. Straub A, Goehrt A, Born L.  (1997)  4-Biaryl-substituted dihydropyridines with an unusual antiperiplanar conformation,  7  (19): [10.1016/S0960-894X(97)10006-3]

Source

Source(1):

• Scientific Literature