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ID: ALA4434727
Max Phase: Preclinical
Molecular Formula: C30H31Cl3F3N7O7S
Molecular Weight: 683.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H30Cl3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;
Standard InChI Key: JLZMSUCYAFTGSY-KQGICBIGSA-N
Associated Targets(Human)
CDK14 Tchem Cyclin-dependent kinase 14/Cyclin-Y (136 Activities)
HCT-116 (91556 Activities)
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CDK14 Tchem Serine/threonine-protein kinase PFTAIRE-1 (331 Activities)
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CDK16 Tchem Serine/threonine-protein kinase PCTAIRE-1 (829 Activities)
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CDK17 Tchem Serine/threonine-protein kinase PCTAIRE-2 (511 Activities)
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CDK18 Tchem Serine/threonine-protein kinase PCTAIRE-3 (328 Activities)
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CDK2 Tchem CDK2/Cyclin-Y (1 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 683.02 | Molecular Weight (Monoisotopic): 681.1095 | AlogP: 4.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.60 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 8.80 | CX LogP: 3.87 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -1.73 |
References
| 1. Ferguson FM, Doctor ZM, Ficarro SB, Marto JA, Kim ND, Sim T, Gray NS.. (2019) Synthesis and structure activity relationships of a series of 4-amino-1H-pyrazoles as covalent inhibitors of CDK14., 29 (15): [PMID:31175010] [10.1016/j.bmcl.2019.05.024] |
Source
Source(1):