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ID: ALA2003655
Max Phase: Preclinical
Molecular Formula: C20H13ClF3N3O3
Molecular Weight: 435.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
Standard InChI: InChI=1S/C20H13ClF3N3O3/c21-15-6-1-13(2-7-15)19(28)30-27-18(25)12-3-8-16(9-4-12)29-17-10-5-14(11-26-17)20(22,23)24/h1-11H,(H2,25,27)
Standard InChI Key: CNQUYUITIVYHLE-UHFFFAOYSA-N
Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
Mitochondrial import inner membrane translocase subunit TIM10 1435 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: 435.79 | Molecular Weight (Monoisotopic): 435.0598 | AlogP: 5.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.89 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):