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ID: ALA2000042
Max Phase: Preclinical
Molecular Formula: C19H19BrN4O3S2
Molecular Weight: 495.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2ccc(Br)cn12
Standard InChI: InChI=1S/C19H19BrN4O3S2/c20-14-4-6-17-22-15(10-19(25)24(17)12-14)13-28-18-7-5-16(11-21-18)29(26,27)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13H2
Standard InChI Key: ANDAXHXLZRHFER-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: 495.42 | Molecular Weight (Monoisotopic): 494.0082 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.69 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -2.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):