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ID: ALA5271882
Max Phase: Preclinical
Molecular Formula: C18H25N5O3S
Molecular Weight: 391.50
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
Standard InChI: InChI=1S/C18H25N5O3S/c1-27(25,26)22-10-8-14(9-11-22)20-18-19-12-13-6-7-16(24)23(17(13)21-18)15-4-2-3-5-15/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,19,20,21)
Standard InChI Key: PPTJJWQOPWUCOH-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E1 1877 Activities
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK6/cyclin D1 322 Activities
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CDK9/cyclin T1 2643 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: 391.50 | Molecular Weight (Monoisotopic): 391.1678 | AlogP: 1.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.48 |
References
| 1. Freeman-Cook KD, Hoffman RL, Behenna DC, Boras B, Carelli J, Diehl W, Ferre RA, He YA, Hui A, Huang B, Huser N, Jones R, Kephart SE, Lapek J, McTigue M, Miller N, Murray BW, Nagata A, Nguyen L, Niessen S, Ninkovic S, O'Doherty I, Ornelas MA, Solowiej J, Sutton SC, Tran K, Tseng E, Visswanathan R, Xu M, Zehnder L, Zhang Q, Zhang C, Dann S.. (2021) Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer., 64 (13.0): [PMID:34110834] [10.1021/acs.jmedchem.1c00159] |
Source
Source(1):