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ID: ALA4876871
Max Phase: Preclinical
Molecular Formula: C13H11ClFN5S
Molecular Weight: 323.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1
Standard InChI: InChI=1S/C13H11ClFN5S/c1-6-2-3-7(8(15)4-6)5-20-11-9(17-13(20)21)10(14)18-12(16)19-11/h2-4H,5H2,1H3,(H,17,21)(H2,16,18,19)
Standard InChI Key: QRMZJZQRVAMBCG-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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Heat shock protein HSP90 3606 Activities
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HeLa 62764 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
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Properties
| Molecular Weight: 323.78 | Molecular Weight (Monoisotopic): 323.0408 | AlogP: 2.85 | #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: 7.25 | CX Basic pKa: 1.72 | CX LogP: 3.76 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.88 |
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):