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ID: ALA5199065
Max Phase: Preclinical
Molecular Formula: C16H25N5
Molecular Weight: 287.41
Associated Items:
Representations
Canonical SMILES: CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
Standard InChI: InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/t12-,13-/m0/s1
Standard InChI Key: VYKCLMALANGCDF-STQMWFEESA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
Cyclin-dependent kinase 9 2495 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 3 565 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Cyclin-dependent kinase 5 3021 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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Cell division protein kinase 8 1536 Activities
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Cyclin-dependent kinase 12 438 Activities
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Cyclin-dependent kinase 13 570 Activities
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Serine/threonine-protein kinase PFTAIRE-1 331 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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Serine/threonine-protein kinase PCTAIRE-2 511 Activities
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Serine/threonine-protein kinase PCTAIRE-3 328 Activities
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Cell division cycle 2-like protein kinase 6 553 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 |
|---|
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: 287.41 | Molecular Weight (Monoisotopic): 287.2110 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.24 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.06 | CX LogP: 2.27 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.99 |
References
| 1. Shi Z, Tian L, Qiang T, Li J, Xing Y, Ren X, Liu C, Liang C.. (2022) From Structure Modification to Drug Launch: A Systematic Review of the Ongoing Development of Cyclin-Dependent Kinase Inhibitors for Multiple Cancer Therapy., 65 (9.0): [PMID:35485642] [10.1021/acs.jmedchem.1c02064] |
| 2. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C.. (2022) Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts., 65 (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190] |
| 3. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(1):