ID: ALA54305
Chembl Id: CHEMBL54305
PubChem CID: 44296235
Max Phase: Preclinical
Molecular Formula: C22H28O9
Molecular Weight: 436.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(CO)[C@H]1C[C@H](O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3O
Standard InChI: InChI=1S/C22H28O9/c1-9-5-13-18-21(4,30-18)7-14-19-22(31-19,20(26)29-14)15(25)6-12(10(2)8-23)17(16(9)28-13)27-11(3)24/h5,12,14-15,17-20,23,25-26H,2,6-8H2,1,3-4H3/t12-,14-,15+,17-,18+,19-,20?,21+,22-/m1/s1
Standard InChI Key: GYBOOFPOODPDMD-VYAWXPATSA-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: 436.46 | Molecular Weight (Monoisotopic): 436.1733 | AlogP: 1.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 134.42 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.08 | CX Basic pKa: ┄ | CX LogP: -0.09 | CX LogD: -0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: 2.96 |
| 1. Abramson SN, Trischman JA, Tapiolas DM, Harold EE, Fenical W, Taylor P.. (1991) Structure/activity and molecular modeling studies of the lophotoxin family of irreversible nicotinic receptor antagonists., 34 (6): [PMID:1676426] [10.1021/jm00110a007] |
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