ID: ALA592193

Max Phase: Preclinical

Molecular Formula: C17H16N4O4

Molecular Weight: 340.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccccc1)C2=O

Standard InChI:  InChI=1S/C17H16N4O4/c1-25-17(24)18-8-7-11-14-13(22)9-12(16(23)15(14)21-20-11)19-10-5-3-2-4-6-10/h2-6,9,19H,7-8H2,1H3,(H,18,24)(H,20,21)

Standard InChI Key:  UQFBQDRIPMMBLB-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: 340.34

Molecular Weight (Monoisotopic): 340.1172

AlogP: 1.68

#Rotatable Bonds: 5

Polar Surface Area: 113.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.13

CX Basic pKa: 0.48

CX LogP: 0.52

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.28

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