ID: ALA589094

Max Phase: Preclinical

Molecular Formula: C12H13N3O5

Molecular Weight: 279.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)NCCc1n[nH]c2c1C(=O)C=C(OC)C2=O

Standard InChI:  InChI=1S/C12H13N3O5/c1-19-8-5-7(16)9-6(3-4-13-12(18)20-2)14-15-10(9)11(8)17/h5H,3-4H2,1-2H3,(H,13,18)(H,14,15)

Standard InChI Key:  DVAOYJGNTDMCHE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 279.25

Molecular Weight (Monoisotopic): 279.0855

AlogP: 0.22

#Rotatable Bonds: 4

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.95

CX Basic pKa: 0.39

CX LogP: -0.80

CX LogD: -1.36

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 0.25

References

1. Berhe S, Slupe A, Luster C, Charlier HA, Warner DL, Zalkow LH, Burgess EM, Enwerem NM, Bakare O..  (2010)  Synthesis of 3-[(N-carboalkoxy)ethylamino]-indazole-dione derivatives and their biological activities on human liver carbonyl reductase.,  18  (1): [PMID:19959367] [10.1016/j.bmc.2009.11.011]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays