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ID: ALA5266569
Max Phase: Preclinical
Molecular Formula: C12H8BrClFN5
Molecular Weight: 356.59
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
Standard InChI: InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)
Standard InChI Key: UKBISIPKUKNJKU-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein 75 kDa, mitochondrial 274 Activities
Heat shock protein HSP90 3606 Activities
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MCF7 126967 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: | 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: 356.59 | Molecular Weight (Monoisotopic): 354.9636 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.28 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -2.30 |
References
| 1. Kang S, Kang BH.. (2022) Structure, Function, and Inhibitors of the Mitochondrial Chaperone TRAP1., 65 (24.0): [PMID:36507721] [10.1021/acs.jmedchem.2c01633] |
| 2. Asati V, Anant A, Patel P, Kaur K, Gupta GD.. (2021) Pyrazolopyrimidines as anticancer agents: A review on structural and target-based approaches., 225 [PMID:34438126] [10.1016/j.ejmech.2021.113781] |
Source
Source(1):