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ID: ALA2001665
Max Phase: Preclinical
Molecular Formula: C20H24N4O3S2
Molecular Weight: 432.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1
Standard InChI: InChI=1S/C20H24N4O3S2/c1-14-13-28-20-21-15(2)18(19(25)24(14)20)29(26,27)22-17-8-6-16(7-9-17)12-23-10-4-3-5-11-23/h6-9,13,22H,3-5,10-12H2,1-2H3
Standard InChI Key: WLNNDDUELBUHAA-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: 432.57 | Molecular Weight (Monoisotopic): 432.1290 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.78 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: 8.84 | CX LogP: 1.38 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):