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ID: ALA4876497
Max Phase: Preclinical
Molecular Formula: C21H19ClN4O
Molecular Weight: 378.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
Standard InChI: InChI=1S/C21H19ClN4O/c1-13-17-9-15(7-8-19(17)26-25-13)18-10-16(11-23-21(18)22)24-20(12-27)14-5-3-2-4-6-14/h2-11,20,24,27H,12H2,1H3,(H,25,26)/t20-/m0/s1
Standard InChI Key: SHDGEOLPEYTGCG-FQEVSTJZSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Hepatocyte growth factor receptor 10718 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Ephrin type-A receptor 2 3499 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase WEE1 1772 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Z-138 387 Activities
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JeKo-1 376 Activities
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Raji 5516 Activities
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OCI-Ly10 340 Activities
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TMD8 415 Activities
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MM1.S 1111 Activities
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RPMI-8226 44974 Activities
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Kasumi 1 420 Activities
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HL-60 67320 Activities
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CCRF-CEM 65223 Activities
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MV4-11 7307 Activities
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Cyclin-dependent kinase 9 2495 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: 378.86 | Molecular Weight (Monoisotopic): 378.1247 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.62 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.94 |
References
| 1. Han X, Song N, Saidahmatov A, Wang P, Wang Y, Hu X, Kan W, Zhu W, Gao L, Zeng M, Wang Y, Li C, Li J, Liu H, Zhou Y, Wang J.. (2021) Rational Design and Development of Novel CDK9 Inhibitors for the Treatment of Acute Myeloid Leukemia., 64 (19.0): [PMID:34477384] [10.1021/acs.jmedchem.1c01148] |
Source
Source(1):