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ID: ALA2001041
Max Phase: Preclinical
Molecular Formula: C19H15ClF3N5O2S
Molecular Weight: 469.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCc2cccc(/C(N)=N/OC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F
Standard InChI: InChI=1S/C19H15ClF3N5O2S/c1-28-17(19(21,22)23)25-26-18(28)31-10-11-3-2-4-13(9-11)15(24)27-30-16(29)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3,(H2,24,27)
Standard InChI Key: BMHSALXAHKMLCM-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: 469.88 | Molecular Weight (Monoisotopic): 469.0587 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.71 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):