| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591062
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N3O6
Molecular Weight: 428.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O
Standard InChI: InChI=1S/C17H15Cl2N3O6/c1-26-15-8-9(16(27-2)11(19)10(15)18)14(24)12-7(13(8)23)6(21-22-12)4-5-20-17(25)28-3/h4-5H2,1-3H3,(H,20,25)(H,21,22)
Standard InChI Key: JPZQPQKEEWNUEC-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: 428.23 | Molecular Weight (Monoisotopic): 427.0338 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.00 | CX Basic pKa: 0.47 | CX LogP: 1.92 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -0.18 |
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):