ID: ALA3959109
PubChem CID: 145949142
Max Phase: Preclinical
Molecular Formula: C38H57N5O15S3
Molecular Weight: 886.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N.N
Standard InChI: InChI=1S/C38H51N3O15S3.2H3N/c1-5-7-18-38(6-2)23-57(45,46)30-17-16-27(41(3)4)20-28(30)31(35(38)43)25-14-11-15-26(19-25)39-37(44)40-36-32(42)34(53-21-24-12-9-8-10-13-24)33(56-59(50,51)52)29(55-36)22-54-58(47,48)49;;/h8-17,19-20,29,31-36,42-43H,5-7,18,21-23H2,1-4H3,(H2,39,40,44)(H,47,48,49)(H,50,51,52);2*1H3/t29-,31-,32-,33-,34-,35-,36-,38-;;/m1../s1
Standard InChI Key: CVHZGIFEKMBBNN-AYQFOQMASA-N
Molfile:
RDKit 2D
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M END| 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: 886.03 | Molecular Weight (Monoisotopic): 885.2482 | AlogP: 3.42 | #Rotatable Bonds: 16 |
| Polar Surface Area: 264.63 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.35 | CX Basic pKa: 2.23 | CX LogP: 1.32 | CX LogD: -0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.11 | Np Likeness Score: 0.22 |
| 1. (2010) Novel 1,4-benzothiepine 1,1-dioxide derivatives substituted by benzyl radicals, method for their preparation, pharmaceuticals comprising these compounds, and the use thereof, |
Source(1):