| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4754316
Max Phase: Preclinical
Molecular Formula: C39H41N5O8
Molecular Weight: 707.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C1=O
Standard InChI: InChI=1S/C39H41N5O8/c1-42-31(45)14-13-29(38(42)50)44-37(49)26-11-7-12-28(32(26)39(44)51)40-17-6-2-3-8-23-15-19-43(20-16-23)21-18-41-36(48)30-22-27-33(46)24-9-4-5-10-25(24)34(47)35(27)52-30/h4-5,7,9-12,22-23,29,40H,2-3,6,8,13-21H2,1H3,(H,41,48)
Standard InChI Key: XVEIESGZWQMPSC-UHFFFAOYSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
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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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 |
|---|
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: 707.78 | Molecular Weight (Monoisotopic): 707.2955 | AlogP: 3.91 | #Rotatable Bonds: 12 |
| Polar Surface Area: 166.41 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 6.53 | CX LogP: 3.35 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.16 | Np Likeness Score: -0.38 |
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):