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

ID: ALA4096855

Chembl Id: CHEMBL4096855

PubChem CID: 137653645

Max Phase: Preclinical

Molecular Formula: C24H24N6O6

Molecular Weight: 492.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)N(CCc2nnc(Nc3ccccc3)o2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C24H24N6O6/c1-3-35-22(31)20-15(2)25-24(32)29(21(20)16-8-7-11-18(14-16)30(33)34)13-12-19-27-28-23(36-19)26-17-9-5-4-6-10-17/h4-11,14,21H,3,12-13H2,1-2H3,(H,25,32)(H,26,28)

Standard InChI Key:  ONRNWPINJPBTNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4096855

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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: 492.49

Molecular Weight (Monoisotopic): 492.1757

AlogP: 3.87

#Rotatable Bonds: 9

Polar Surface Area: 152.73

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.62

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