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ID: ALA5272587
Max Phase: Preclinical
Molecular Formula: C20H28N8O2
Molecular Weight: 412.50
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCCC(N2NC(c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
Standard InChI: InChI=1S/C20H28N8O2/c1-5-15(29)27-8-6-7-12(10-27)28-19-16(18(21)22-11-23-19)17(25-28)13-9-14(20(2,3)30)26(4)24-13/h5,9,11-12,17,25,30H,1,6-8,10H2,2-4H3,(H2,21,22,23)
Standard InChI Key: NNJYOOTXCWAFKM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK2 12915 Activities
Tyrosine-protein kinase BTK 8973 Activities
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Ramos 1218 Activities
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Raji 5516 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: 412.50 | Molecular Weight (Monoisotopic): 412.2335 | AlogP: 0.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.15 | CX LogP: 0.59 | CX LogD: -0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.63 |
References
| 1. 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):