ID: ALA2303816
PubChem CID: 71718470
Max Phase: Preclinical
Molecular Formula: C18H32O48S11
Molecular Weight: 1369.14
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=S(=O)(O)OC[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OC2O[C@@H](COS(=O)(=O)O)[C@@H](S(=O)(=O)O)[C@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
Standard InChI: InChI=1S/C18H32O48S11/c19-67(20,21)15-6(3-54-70(28,29)30)57-17(59-12-9(62-73(37,38)39)7(60-71(31,32)33)5(2-53-69(25,26)27)56-18(12)66-77(49,50)51)14(65-76(46,47)48)11(15)58-16-13(64-75(43,44)45)10(63-74(40,41)42)8(61-72(34,35)36)4(55-16)1-52-68(22,23)24/h4-18H,1-3H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,5-,6-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16+,17?,18+/m0/s1
Standard InChI Key: KVYDWRMFMRIGNW-HQWXTBENSA-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 |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1369.14 | Molecular Weight (Monoisotopic): 1367.6991 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Bytheway I, Cochran S.. (2004) Validation of molecular docking calculations involving FGF-1 and FGF-2., 47 (7): [PMID:15027859] [10.1021/jm030447t] |
Source(1):