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ID: ALA4870087
Max Phase: Preclinical
Molecular Formula: C14H10BrClN4O3
Molecular Weight: 397.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
Standard InChI: InChI=1S/C14H10BrClN4O3/c15-8-3-10-9(22-5-23-10)1-6(8)4-20-11(21)2-7-12(16)18-14(17)19-13(7)20/h1,3H,2,4-5H2,(H2,17,18,19)
Standard InChI Key: WPXZHBZPULXOAK-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: 397.62 | Molecular Weight (Monoisotopic): 395.9625 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 1.88 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.74 |
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):