| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591201
Max Phase: Preclinical
Molecular Formula: C12H13N3O4
Molecular Weight: 263.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)NCCc1n[nH]c2c1C(=O)C=C(C)C2=O
Standard InChI: InChI=1S/C12H13N3O4/c1-6-5-8(16)9-7(3-4-13-12(18)19-2)14-15-10(9)11(6)17/h5H,3-4H2,1-2H3,(H,13,18)(H,14,15)
Standard InChI Key: LTOUTZOZVKZEER-UHFFFAOYSA-N
Associated Targets(Human)
Carbonyl reductase [NADPH] 1 138 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 263.25 | Molecular Weight (Monoisotopic): 263.0906 | AlogP: 0.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.32 | CX Basic pKa: 0.56 | CX LogP: 0.00 | CX LogD: -0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 0.12 |
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] |
Source
Source(1):