| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA366196
Max Phase: Preclinical
Molecular Formula: C18H13Cl4N3OS
Molecular Weight: 461.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(Nc1ccc(Cl)cc1Cl)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H13Cl4N3OS/c19-11-1-3-13(14(21)7-11)17(9-25-6-5-23-10-25)26-18(27)24-16-4-2-12(20)8-15(16)22/h1-8,10,17H,9H2,(H,24,27)/t17-/m0/s1
Standard InChI Key: QPVZQYVVFFACKF-KRWDZBQOSA-N
Associated Targets(non-human)
Mitochondrial complex V; ATP synthase 114 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: 461.20 | Molecular Weight (Monoisotopic): 458.9533 | AlogP: 6.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.08 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.26 | CX Basic pKa: 6.93 | CX LogP: 6.08 | CX LogD: 5.91 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.21 |
References
| 1. Bisaha SN, Malley MF, Pudzianowski A, Monshizadegan H, Wang P, Madsen CS, Gougoutas JZ, Stein PD.. (2005) A switch in enantiomer preference between mitochondrial F1F0-ATPase chemotypes., 15 (11): [PMID:15878269] [10.1016/j.bmcl.2005.03.115] |
Source
Source(1):