| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4756337
Max Phase: Preclinical
Molecular Formula: C32H28N4O10
Molecular Weight: 628.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C32H28N4O10/c37-24-9-8-22(29(40)35-24)36-31(42)19-6-3-7-21(25(19)32(36)43)33-10-12-44-14-15-45-13-11-34-30(41)23-16-20-26(38)17-4-1-2-5-18(17)27(39)28(20)46-23/h1-7,16,22,33H,8-15H2,(H,34,41)(H,35,37,40)
Standard InChI Key: KREOFBBKGXXMJS-UHFFFAOYSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
BXPC-3 2997 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OVCAR-3 48710 Activities
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Protein cereblon/STAT3 98 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein cereblon/STAT1 10 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: 628.59 | Molecular Weight (Monoisotopic): 628.1805 | AlogP: 1.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 190.42 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 1.30 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.15 | Np Likeness Score: -0.34 |
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):