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

ID: ALA4071086

PubChem CID: 137640232

Max Phase: Preclinical

Molecular Formula: C32H33N5O6

Molecular Weight: 583.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H33N5O6/c1-4-43-31(39)29-21(2)33-32(40)36(30(29)25-16-11-17-26(20-25)37(41)42)19-18-27(38)35-34-22(3)28(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,20,28,30H,4,18-19H2,1-3H3,(H,33,40)(H,35,38)/b34-22-

Standard InChI Key:  LHVAYKIUGJDJDS-VQNDASPWSA-N

Molfile:  

     RDKit          2D

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  3 11  1  0
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 27 30  1  0
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  2 21  1  0
 42 43  1  0
  9 42  1  0
M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4071086

   ---

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: 583.65

Molecular Weight (Monoisotopic): 583.2431

AlogP: 5.21

#Rotatable Bonds: 11

Polar Surface Area: 143.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.80

CX Basic pKa: 1.08

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.21

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