ID: ALA3956446
Cas Number: 1025019-31-1
PubChem CID: 91864510
Max Phase: Preclinical
Molecular Formula: C38H54N4O12S2
Molecular Weight: 805.97
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](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N
Standard InChI: InChI=1S/C38H51N3O12S2.H3N/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50;/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50);1H3/t29-,31-,32-,33-,34+,35-,36-,38-;/m1./s1
Standard InChI Key: JHFURPGPOZEEFG-DXFHJFHKSA-N
Molfile:
RDKit 2D
56 59 0 0 0 0 0 0 0 0999 V2000
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2.3637 -13.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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: 805.97 | Molecular Weight (Monoisotopic): 805.2914 | AlogP: 3.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 221.26 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -1.89 | CX Basic pKa: 2.23 | CX LogP: 2.88 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.13 | Np Likeness Score: 0.19 |
| 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):