| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591959
Max Phase: Preclinical
Molecular Formula: C18H18N4O4
Molecular Weight: 354.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccc(C)cc1)C2=O
Standard InChI: InChI=1S/C18H18N4O4/c1-10-3-5-11(6-4-10)20-13-9-14(23)15-12(7-8-19-18(25)26-2)21-22-16(15)17(13)24/h3-6,9,20H,7-8H2,1-2H3,(H,19,25)(H,21,22)
Standard InChI Key: NRLKYFXKKRDVDG-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: 354.37 | Molecular Weight (Monoisotopic): 354.1328 | AlogP: 1.99 | #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: 1.03 | CX LogD: 0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.38 |
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):