ID: ALA3426907
Chembl Id: CHEMBL3426907
PubChem CID: 118737456
Max Phase: Preclinical
Molecular Formula: C27H33NO5S
Molecular Weight: 483.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccsc1)C(=O)NC1CCCCCCC1
Standard InChI: InChI=1S/C27H33NO5S/c1-2-3-11-24(26(30)28-21-9-7-5-4-6-8-10-21)33-25-17-23(29)22(27(31)32)16-20(25)13-12-19-14-15-34-18-19/h14-18,21,24,29H,2-11H2,1H3,(H,28,30)(H,31,32)
Standard InChI Key: DZNCSKSGDJQYEZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 483.63 | Molecular Weight (Monoisotopic): 483.2079 | AlogP: 5.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.93 | CX Basic pKa: ┄ | CX LogP: 7.28 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.48 |
| 1. He Y, Guo X, Yu ZH, Wu L, Gunawan AM, Zhang Y, Dixon JE, Zhang ZY.. (2015) A potent and selective inhibitor for the UBLCP1 proteasome phosphatase., 23 (12): [PMID:25907364] [10.1016/j.bmc.2015.03.066] |
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