| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4649580
Max Phase: Preclinical
Molecular Formula: C37H38Cl2N8O9
Molecular Weight: 809.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1
Standard InChI: InChI=1S/C37H38Cl2N8O9/c38-22-7-5-8-23(39)31(22)34(52)43-24-18-41-45-32(24)35(53)42-20-13-16-46(17-14-20)29(50)10-2-1-3-15-40-28(49)19-56-26-9-4-6-21-30(26)37(55)47(36(21)54)25-11-12-27(48)44-33(25)51/h4-9,18,20,25H,1-3,10-17,19H2,(H,40,49)(H,41,45)(H,42,53)(H,43,52)(H,44,48,51)
Standard InChI Key: SDKFCLVFMQKIGR-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/CDK9 113 Activities
Protein cereblon/Cyclin-dependent-like kinase 5 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein cereblon/Cyclin-dependent kinase 2 25 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 |
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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: 809.66 | Molecular Weight (Monoisotopic): 808.2139 | AlogP: 2.85 | #Rotatable Bonds: 14 |
| Polar Surface Area: 229.07 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 17 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 0.01 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 56 | QED Weighted: 0.12 | Np Likeness Score: -1.17 |
References
| 1. Zhou F, Chen L, Cao C, Yu J, Luo X, Zhou P, Zhao L, Du W, Cheng J, Xie Y, Chen Y.. (2020) Development of selective mono or dual PROTAC degrader probe of CDK isoforms., 187 [PMID:31846828] [10.1016/j.ejmech.2019.111952] |
Source
Source(1):