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ID: ALA4176300
Max Phase: Preclinical
Molecular Formula: C53H69N5O9
Molecular Weight: 920.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
Standard InChI: InChI=1S/C53H69N5O9/c1-52-19-15-38(32-37(52)9-10-39-42-12-11-41(53(42,2)20-16-43(39)52)35-8-7-34-17-21-54-33-36(34)31-35)57(3)47(60)18-23-64-25-27-66-29-30-67-28-26-65-24-22-55-44-6-4-5-40-48(44)51(63)58(50(40)62)45-13-14-46(59)56-49(45)61/h4-8,17,21,31,33,37-39,41-43,45,55H,9-16,18-20,22-30,32H2,1-3H3,(H,56,59,61)/t37-,38-,39-,41+,42-,43-,45?,52-,53+/m0/s1
Standard InChI Key: JECHBTRAPARMGI-GFTKVEOVSA-N
Associated Targets(Human)
CDK19 Tchem Cell division cycle 2-like protein kinase 6 (553 Activities)
CDK19 Tchem Cereblon/Cyclin-dependent kinase 19 (1 Activities)
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CDK8 Tchem Cereblon/Cyclin-dependent kinase 8 (13 Activities)
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Jurkat (10389 Activities)
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CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 920.16 | Molecular Weight (Monoisotopic): 919.5095 | AlogP: 7.16 | #Rotatable Bonds: 19 |
| Polar Surface Area: 165.70 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.38 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 67 | QED Weighted: 0.09 | Np Likeness Score: 0.17 |
References
| 1. Hatcher JM, Wang ES, Johannessen L, Kwiatkowski N, Sim T, Gray NS.. (2018) Development of Highly Potent and Selective Steroidal Inhibitors and Degraders of CDK8., 9 (6): [PMID:29937979] [10.1021/acsmedchemlett.8b00011] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):