| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA590508
Max Phase: Preclinical
Molecular Formula: C15H19N5O
Molecular Weight: 285.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N1NC(c2cccc(O)c2)c2c(N)ncnc21
Standard InChI: InChI=1S/C15H19N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,12,19,21H,1-3H3,(H2,16,17,18)
Standard InChI Key: MOBNVUUZKKAKLV-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: 285.35 | Molecular Weight (Monoisotopic): 285.1590 | AlogP: 1.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 8.12 | CX LogP: 2.15 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.21 |
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):