| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192585
Max Phase: Preclinical
Molecular Formula: C18H14Cl3N3OS
Molecular Weight: 426.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(Nc1ccc(Cl)cc1)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H14Cl3N3OS/c19-12-1-4-14(5-2-12)23-18(26)25-17(10-24-8-7-22-11-24)15-6-3-13(20)9-16(15)21/h1-9,11,17H,10H2,(H,23,26)/t17-/m0/s1
Standard InChI Key: IOUBYYSILSOUNU-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: 426.76 | Molecular Weight (Monoisotopic): 424.9923 | AlogP: 6.00 | #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: 6.37 | CX Basic pKa: 6.99 | CX LogP: 5.58 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.25 |
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):