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ID: ALA1997796
Max Phase: Preclinical
Molecular Formula: C20H21ClN4O2S
Molecular Weight: 416.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3cc2C1
Standard InChI: InChI=1S/C20H21ClN4O2S/c1-3-25-7-6-14-11(10-25)8-13-17(22)18(28-20(13)24-14)19(26)23-15-9-12(21)4-5-16(15)27-2/h4-5,8-9H,3,6-7,10,22H2,1-2H3,(H,23,26)
Standard InChI Key: WTGWZGCBUIWANA-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: 416.93 | Molecular Weight (Monoisotopic): 416.1074 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: 6.11 | CX LogP: 3.86 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):