ID: ALA53743
Chembl Id: CHEMBL53743
PubChem CID: 15511949
Max Phase: Preclinical
Molecular Formula: C21H24O5
Molecular Weight: 356.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)OC2=O
Standard InChI: InChI=1S/C21H24O5/c1-12(2)14-5-6-15-9-16(26-20(15)22)7-13(3)8-17-11-18(21(23)24-4)19(10-14)25-17/h8-9,11,14,16H,1,5-7,10H2,2-4H3/b13-8+/t14-,16+/m0/s1
Standard InChI Key: MBPPADJEJHCJGU-XLQKBUROSA-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: 356.42 | Molecular Weight (Monoisotopic): 356.1624 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.51 | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 2.30 |
| 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] |
Source(1):
