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ID: ALA4750508
Max Phase: Preclinical
Molecular Formula: C38H39N5O8
Molecular Weight: 693.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C38H39N5O8/c44-30-13-12-28(35(47)41-30)43-37(49)25-10-6-11-27(31(25)38(43)50)39-16-5-1-2-7-22-14-18-42(19-15-22)20-17-40-36(48)29-21-26-32(45)23-8-3-4-9-24(23)33(46)34(26)51-29/h3-4,6,8-11,21-22,28,39H,1-2,5,7,12-20H2,(H,40,48)(H,41,44,47)
Standard InChI Key: ZGTJQXJWPMFFEO-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/E3 ubiquitin-protein ligase ZFP91 13 Activities
MIA PaCa-2 5949 Activities
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BXPC-3 2997 Activities
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Signal transducer and activator of transcription 3 3313 Activities
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HEK293 82097 Activities
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Protein cereblon/STAT3 98 Activities
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Cereblon/Transmembrane protease serine 4 1 Activities
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Cereblon/Serine/threonine-protein kinase PLK1 1 Activities
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Cereblon/Apoptosis-stimulating of p53 protein 2 1 Activities
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Cereblon/Dynein light chain Tctex-type 1 1 Activities
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Cereblon/E3 ubiquitin-protein ligase DTX3L 1 Activities
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Cereblon/Melanoma-associated antigen D1 1 Activities
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Protein cereblon/STAT2 10 Activities
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Cereblon/SET domain-containing protein 4 1 Activities
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Cereblon/Kunitz-type protease inhibitor 1 1 Activities
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Cereblon/Cyclin B1 2 Activities
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Cereblon/Endothelial differentiation-related factor 1 1 Activities
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Cereblon/Cystatin-C 1 Activities
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Cereblon/SOSS complex subunit B1 1 Activities
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Cereblon/WDFY4 1 Activities
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Cereblon/Cold shock domain-containing protein E1 1 Activities
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Cereblon/E3 ubiquitin-protein ligase SHPRH 1 Activities
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Cereblon/Protein FAM3C 1 Activities
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Cereblon/Epithelial discoidin domain-containing receptor 1 1 Activities
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Cereblon/Desmoplakin 1 Activities
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Cereblon/Adhesion G-protein coupled receptor G1 1 Activities
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Cereblon/Protein LTV1 homolog 1 Activities
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Cereblon/Agrin 1 Activities
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Cereblon/45 kDa calcium-binding protein 1 Activities
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Cereblon/Laminin subunit beta-1 1 Activities
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Cereblon/Ubiquitin-conjugating enzyme E2 T 1 Activities
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Cereblon/Pleckstrin homology-like domain family B member 1 1 Activities
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Cereblon/Carbohydrate sulfotransferase 14 1 Activities
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Cereblon/Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 1 Activities
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Cereblon/Nectin-1 1 Activities
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Cereblon/MGMT 1 Activities
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Cereblon/E3 SUMO-protein ligase NSE2 1 Activities
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Cereblon/Small EDRK-rich factor 2 1 Activities
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Cereblon/DNA polymerase delta subunit 4 1 Activities
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Cereblon/Histone-lysine N-methyltransferase PRDM16 1 Activities
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Cereblon/Anamorsin 1 Activities
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Cereblon/Cyclin-D1-binding protein 1 1 Activities
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Cereblon/Ubiquitin carboxyl-terminal hydrolase 8 1 Activities
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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: 693.76 | Molecular Weight (Monoisotopic): 693.2799 | AlogP: 3.57 | #Rotatable Bonds: 12 |
| Polar Surface Area: 175.20 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 6.53 | CX LogP: 3.13 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.15 | Np Likeness Score: -0.33 |
References
| 1. Hanafi M,Chen X,Neamati N. (2021) Discovery of a Napabucasin PROTAC as an Effective Degrader of the E3 Ligase ZFP91., 64 (3.0): [PMID:33506674] [10.1021/acs.jmedchem.0c01897] |
Source
Source(1):