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ID: ALA2251795
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O5
Molecular Weight: 428.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2cc(Cl)ccc2O)nn1C
Standard InChI: InChI=1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+
Standard InChI Key: ULIZPLMSXLIHIW-QGOAFFKASA-N
Associated Targets(non-human)
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial 4 Activities
Succinate-ubiquinone oxidoreductase 9 Activities
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Cytochrome b 15 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 428.87 | Molecular Weight (Monoisotopic): 428.1139 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 1.95 | CX LogP: 4.52 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.33 |
References
| 1. Zhao PL, Wang L, Zhu XL, Huang X, Zhan CG, Wu JW, Yang GF.. (2010) Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues., 132 (1): [PMID:19928849] [10.1021/ja905756c] |
Source
Source(1):