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ID: ALA5285499
Max Phase: Preclinical
Molecular Formula: C14H21N5
Molecular Weight: 259.36
Associated Items:
Representations
Canonical SMILES: CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
Standard InChI: InChI=1S/C14H21N5/c1-2-3-11-9-14(18-12-5-4-10(15)8-12)19-13(17-11)6-7-16-19/h6-7,9-10,12,18H,2-5,8,15H2,1H3/t10-,12-/m1/s1
Standard InChI Key: JTBZUSIDMCXPIU-ZYHUDNBSSA-N
Associated Targets(Human)
Cyclin-dependent kinase 9 2495 Activities
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 |
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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: 259.36 | Molecular Weight (Monoisotopic): 259.1797 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| 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: 1.28 | CX LogD: -1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.50 |
References
| 1. 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):