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ID: ALA5287664
Max Phase: Preclinical
Molecular Formula: C26H31N7S
Molecular Weight: 473.65
Associated Items:
Representations
Canonical SMILES: N[C@H]1CC[C@H](Nc2cc(Nc3ccc(-c4cccs4)nc3)n3ncc(C4CCCC4)c3n2)CC1
Standard InChI: InChI=1S/C26H31N7S/c27-18-7-9-19(10-8-18)30-24-14-25(31-20-11-12-22(28-15-20)23-6-3-13-34-23)33-26(32-24)21(16-29-33)17-4-1-2-5-17/h3,6,11-19,31H,1-2,4-5,7-10,27H2,(H,30,32)/t18-,19-
Standard InChI Key: JFXVQGXBXAMTJS-WGSAOQKQSA-N
Associated Targets(Human)
MV4-11 (7307 Activities)
MOLM-13 (2241 Activities)
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CCRF-CEM (65223 Activities)
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THP-1 (11052 Activities)
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K562 (73714 Activities)
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MCF7 (126967 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CDK9 Tchem Cyclin-dependent kinase 9 (2495 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: 473.65 | Molecular Weight (Monoisotopic): 473.2362 | AlogP: 5.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.16 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 4.82 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.62 |
References
| 1. Vlková K, Padrtová R, Gucký T, Peřina M, Řezníčková E, Kryštof V.. (2023) Synthesis and biological activity evaluation of novel 3,5,7-trisubstituted pyrazolo[1,5-a]pyrimidines., 80 [PMID:36496201] [10.1016/j.bmcl.2022.129096] |
Source
Source(1):