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ID: ALA4865186
Max Phase: Preclinical
Molecular Formula: C12H7ClF3N5S
Molecular Weight: 345.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)c2nc(S)n(Cc3c(F)ccc(F)c3F)c2n1
Standard InChI: InChI=1S/C12H7ClF3N5S/c13-9-8-10(20-11(17)19-9)21(12(22)18-8)3-4-5(14)1-2-6(15)7(4)16/h1-2H,3H2,(H,18,22)(H2,17,19,20)
Standard InChI Key: DTKCWKCMUFQEST-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein 75 kDa, mitochondrial 274 Activities
Heat shock protein HSP 90-alpha 4115 Activities
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Endoplasmin 514 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 345.74 | Molecular Weight (Monoisotopic): 345.0063 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.64 | CX Basic pKa: 1.71 | CX LogP: 3.53 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -1.71 |
References
| 1. Yang S, Yoon NG, Kim D, Park E, Kim SY, Lee JH, Lee C, Kang BH, Kang S.. (2021) Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity., 12 (7.0): [PMID:34267888] [10.1021/acsmedchemlett.1c00213] |
Source
Source(1):