ID: ALA2229145
Max Phase: Preclinical
Molecular Formula: C22H25IO4
Molecular Weight: 480.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccccc4I)[C@@H]3C[C@H]12
Standard InChI: InChI=1S/C22H25IO4/c1-12(26-21(25)14-6-4-5-7-18(14)23)8-9-16-17-10-15-13(2)20(24)27-19(15)11-22(16,17)3/h4-7,12,15-17,19H,2,8-11H2,1,3H3/t12?,15-,16?,17+,19-,22-/m1/s1
Standard InChI Key: WQWKKONSXCGDFN-YWJIQLPRSA-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: 480.34 | Molecular Weight (Monoisotopic): 480.0798 | AlogP: 4.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 1.80 |
| 1. Feng JT, Wang H, Ren SX, He J, Liu Y, Zhang X.. (2012) Synthesis and antifungal activities of carabrol ester derivatives., 60 (15): [PMID:22443262] [10.1021/jf205123d] |
Source(1):
