ID: ALA595784
Chembl Id: CHEMBL595784
PubChem CID: 46226992
Max Phase: Preclinical
Molecular Formula: C20H29NO2
Molecular Weight: 315.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C[C@@]2(CC#N)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
Standard InChI: InChI=1S/C20H29NO2/c1-14-5-6-16-18(2)8-4-9-19(3,17(22)23)15(18)7-10-20(16,13-14)11-12-21/h13,15-16H,4-11H2,1-3H3,(H,22,23)/t15-,16-,18+,19+,20-/m0/s1
Standard InChI Key: AELJMIMYNXKCJP-UFHDJZAFSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 315.46 | Molecular Weight (Monoisotopic): 315.2198 | AlogP: 4.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.09 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.19 | CX Basic pKa: ┄ | CX LogP: 4.11 | CX LogD: 1.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 2.75 |
| 1. Chang SF, Chou BH, Yang LM, Hsu FL, Lin WK, Ho Y, Lin SJ.. (2009) Microbial transformation of isosteviol oxime and the inhibitory effects on NF-kappaB and AP-1 activation in LPS-stimulated macrophages., 17 (17): [PMID:19648015] [10.1016/j.bmc.2009.07.029] |
| 2. Chou BH, Yang LM, Chang SF, Hsu FL, Wang LH, Lin WK, Liu PC, Lin SJ.. (2011) Transformation of isosteviol lactam by fungi and the suppressive effects of its transformed products on LPS-induced iNOS expression in macrophages., 74 (6): [PMID:21598928] [10.1021/np100915q] |
| 3. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
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