| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229159
Max Phase: Preclinical
Molecular Formula: C24H27NO6
Molecular Weight: 425.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H]3C[C@H]12
Standard InChI: InChI=1S/C24H27NO6/c1-14(30-22(26)11-7-16-5-8-17(9-6-16)25(28)29)4-10-19-20-12-18-15(2)23(27)31-21(18)13-24(19,20)3/h5-9,11,14,18-21H,2,4,10,12-13H2,1,3H3/b11-7+/t14?,18-,19?,20+,21-,24-/m1/s1
Standard InChI Key: WFVCGIOQUSAHNZ-YAQJHVPJSA-N
Associated Targets(non-human)
Colletotrichum lagenaria 239 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 425.48 | Molecular Weight (Monoisotopic): 425.1838 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.74 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: 1.78 |
References
| 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
Source(1):