Acetic N',N'-diacetyl-3-[5-(ethoxycarbonyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-2,3-dihydropyrimidin-1(6H)-yl]propanehydrazonic anhydride

ID: ALA4073754

PubChem CID: 137640736

Max Phase: Preclinical

Molecular Formula: C23H27N5O9

Molecular Weight: 517.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H27N5O9/c1-6-36-22(32)20-13(2)24-23(33)26(21(20)17-8-7-9-18(12-17)28(34)35)11-10-19(37-16(5)31)25-27(14(3)29)15(4)30/h7-9,12,21H,6,10-11H2,1-5H3,(H,24,33)/b25-19-

Standard InChI Key:  OAHOZIJPBBWXOX-PLRJNAJWSA-N

Molfile:  

     RDKit          2D

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  3  7  1  0
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 32 34  1  0
  1 32  1  0
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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4073754

   ---

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: 517.50

Molecular Weight (Monoisotopic): 517.1809

AlogP: 2.16

#Rotatable Bonds: 8

Polar Surface Area: 177.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.68

CX Basic pKa: ┄

CX LogP: 0.44

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -0.79

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