| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5219608
Max Phase: Preclinical
Molecular Formula: C50H68N4O11S
Molecular Weight: 933.18
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)C(C)(C)C)cc1
Standard InChI: InChI=1S/C50H68N4O11S/c1-31-45(66-30-52-31)33-8-6-32(7-9-33)26-51-47(59)41-25-36(56)27-54(41)48(60)46(49(2,3)4)53-43(57)28-63-22-20-61-18-19-62-21-23-64-29-44(58)65-42-15-14-40-39-12-10-34-24-35(55)11-13-37(34)38(39)16-17-50(40,42)5/h6-9,11,13,24,30,36,38-42,46,55-56H,10,12,14-23,25-29H2,1-5H3,(H,51,59)(H,53,57)/t36-,38-,39-,40+,41+,42+,46-,50+/m1/s1
Standard InChI Key: CSGSUKWVUMKGJE-VGTPTDAASA-N
Associated Targets(Human)
VHL/Estrogen receptor 42 Activities
VHL/GPER1 2 Activities
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MCF7 126967 Activities
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SK-BR-3 5175 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: 933.18 | Molecular Weight (Monoisotopic): 932.4605 | AlogP: 5.47 | #Rotatable Bonds: 20 |
| Polar Surface Area: 195.08 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 2.65 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 66 | QED Weighted: 0.08 | Np Likeness Score: 0.27 |
References
| 1. Li J, Cai Z, Li XW, Zhuang C.. (2022) Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives., 65 (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223] |
Source
Source(1):