| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589095
Max Phase: Preclinical
Molecular Formula: C19H20N4O4
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C1=CC(=O)c2c(CCNC(=O)OC)n[nH]c2C1=O)c1ccccc1
Standard InChI: InChI=1S/C19H20N4O4/c1-3-23(12-7-5-4-6-8-12)14-11-15(24)16-13(9-10-20-19(26)27-2)21-22-17(16)18(14)25/h4-8,11H,3,9-10H2,1-2H3,(H,20,26)(H,21,22)
Standard InChI Key: SEXXKKPKSXJTJW-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: 368.39 | Molecular Weight (Monoisotopic): 368.1485 | AlogP: 2.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 0.48 | CX LogP: 1.51 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: -0.46 |
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):