ID: ALA2268830
Chembl Id: CHEMBL2268830
PubChem CID: 76326753
Max Phase: Preclinical
Molecular Formula: C34H36N2O8S
Molecular Weight: 632.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC
Standard InChI: InChI=1S/C34H36N2O8S/c1-3-39-33(37)35(23-25-41-27-15-19-31(20-16-27)43-29-11-7-5-8-12-29)45-36(34(38)40-4-2)24-26-42-28-17-21-32(22-18-28)44-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3
Standard InChI Key: AMHPAWWBEKURBC-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: 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 |
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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: 632.73 | Molecular Weight (Monoisotopic): 632.2192 | AlogP: 8.21 | #Rotatable Bonds: 16 |
| Polar Surface Area: 96.00 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.66 | CX LogD: 7.66 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.11 | Np Likeness Score: -0.41 |
| 1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ.. (1996) Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates., 32 (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w] |
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