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ID: ALA5291137
Max Phase: Preclinical
Molecular Formula: C28H39N7O
Molecular Weight: 489.67
Associated Items:
Representations
Canonical SMILES: N[C@H]1CC[C@H](Nc2cc(Nc3ccc(CN4CCOCC4)cc3)n3ncc(C4CCCC4)c3n2)CC1
Standard InChI: InChI=1S/C28H39N7O/c29-22-7-11-23(12-8-22)31-26-17-27(35-28(33-26)25(18-30-35)21-3-1-2-4-21)32-24-9-5-20(6-10-24)19-34-13-15-36-16-14-34/h5-6,9-10,17-18,21-23,32H,1-4,7-8,11-16,19,29H2,(H,31,33)/t22-,23-
Standard InChI Key: GTHCHYXFMUEZQI-YHBQERECSA-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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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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STAT5A Tchem Signal transducer and activator of transcription 5A (227 Activities)
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MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 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: 489.67 | Molecular Weight (Monoisotopic): 489.3216 | AlogP: 4.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.74 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 3.95 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.40 |
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):