Ethyl 3-[2-(2-{2,2-diphenylethylidene}hydrazinylcarbonyl)ethyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4090430

PubChem CID: 137643793

Max Phase: Preclinical

Molecular Formula: C31H31N5O6

Molecular Weight: 569.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/C(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C31H31N5O6/c1-3-42-30(38)28-21(2)33-31(39)35(29(28)24-15-10-16-25(19-24)36(40)41)18-17-27(37)34-32-20-26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,19-20,26,29H,3,17-18H2,1-2H3,(H,33,39)(H,34,37)/b32-20+

Standard InChI Key:  FBYHABBVWSVRQC-UZWMFBFFSA-N

Molfile:  

     RDKit          2D

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  9 41  1  0
M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4090430

   ---

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: 569.62

Molecular Weight (Monoisotopic): 569.2274

AlogP: 4.82

#Rotatable Bonds: 11

Polar Surface Area: 143.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 1.44

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.10

References

1. Teleb M, Zhang FX, Huang J, Gadotti VM, Farghaly AM, AboulWafa OM, Zamponi GW, Fahmy H..  (2017)  Synthesis and biological evaluation of novel N3-substituted dihydropyrimidine derivatives as T-type calcium channel blockers and their efficacy as analgesics in mouse models of inflammatory pain.,  25  (6): [PMID:28233679] [10.1016/j.bmc.2017.02.015]

Source

Source(1):

• Scientific Literature