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ID: ALA4777981
Max Phase: Preclinical
Molecular Formula: C26H27F2N3O3
Molecular Weight: 467.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)cc12
Standard InChI: InChI=1S/C26H27F2N3O3/c1-34-23-7-4-17(27)12-19(23)24-20-13-22(30-25(20)29-14-21(24)28)15-8-10-31(11-9-15)18-5-2-16(3-6-18)26(32)33/h4,7-8,12-14,16,18H,2-3,5-6,9-11H2,1H3,(H,29,30)(H,32,33)/t16-,18-
Standard InChI Key: RYPUWZOEFAAXRB-SAABIXHNSA-N
Associated Targets(Human)
CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
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NCI-H929 (451 Activities)
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MV4-11 (7307 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: 467.52 | Molecular Weight (Monoisotopic): 467.2020 | AlogP: 5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.45 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 9.50 | CX LogP: 1.59 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -0.32 |
References
| 1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J. (2020) Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update., 63 (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744] |
| 2. Tong Y, Florjancic AS, Clark RF, Lai C, Mastracchio A, Zhu GD, Smith ML, Kovar PJ, Shaw B, Albert DH, Qiu W, Longenecker KL, Liu X, Olson AM, Osterling DJ, Tahir SK, Phillips DC, Leverson JD, Souers AJ, Penning TD.. (2021) Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors., 12 (7.0): [PMID:34267880] [10.1021/acsmedchemlett.1c00161] |
| 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):