Ethyl 4-(4-((5-nitrofuran-2-yl)methylene)-3-oxopyrazolidin-1-yl)benzoate

ID: ALA4242434

Chembl Id: CHEMBL4242434

PubChem CID: 145985732

Max Phase: Preclinical

Molecular Formula: C17H15N3O6

Molecular Weight: 357.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N2C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)N2)cc1

Standard InChI:  InChI=1S/C17H15N3O6/c1-2-25-17(22)11-3-5-13(6-4-11)19-10-12(16(21)18-19)9-14-7-8-15(26-14)20(23)24/h3-9H,2,10H2,1H3,(H,18,21)/b12-9+

Standard InChI Key:  GHHMNZRXDAGSMI-FMIVXFBMSA-N

Alternative Forms

1. Parent:

   

   ALA4242434

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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: 357.32

Molecular Weight (Monoisotopic): 357.0961

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 114.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -0.88

References

1. Itoh Y, Suzuki M..  (2018)  Design, synthesis, and biological evaluation of novel ubiquitin-activating enzyme inhibitors.,  28  (16): [PMID:29548576] [10.1016/j.bmcl.2018.03.004]

Source

Source(1):

• Scientific Literature