ID: ALA4471096
Chembl Id: CHEMBL4471096
PubChem CID: 10841378
Max Phase: Preclinical
Molecular Formula: C25H30N6O4S4
Molecular Weight: 606.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)c1cc(CNCCSSc2ccccc2[N+](=O)[O-])nc(CNCCSSc2ccccc2[N+](=O)[O-])c1
Standard InChI: InChI=1S/C25H30N6O4S4/c1-29(2)21-15-19(17-26-11-13-36-38-24-9-5-3-7-22(24)30(32)33)28-20(16-21)18-27-12-14-37-39-25-10-6-4-8-23(25)31(34)35/h3-10,15-16,26-27H,11-14,17-18H2,1-2H3
Standard InChI Key: CTPLYQNONJZCMZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 606.82 | Molecular Weight (Monoisotopic): 606.1211 | AlogP: 6.02 | #Rotatable Bonds: 17 |
| Polar Surface Area: 126.47 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.28 | CX LogP: 5.10 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.08 | Np Likeness Score: -0.74 |
| 1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M.. (2019) Minimum structural requirements for inhibitors of the zinc finger protein TRAF6., 29 (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050] |
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