ID: ALA3633241
Chembl Id: CHEMBL3633241
PubChem CID: 122195117
Max Phase: Preclinical
Molecular Formula: C30H50O3
Molecular Weight: 458.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C30H50O3/c1-25(2)11-12-27(5)13-14-28(6)18(19(27)16-25)9-10-21-29(28,7)17-20(31)24-26(3,4)22(32)15-23(33)30(21,24)8/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30-/m0/s1
Standard InChI Key: LEZNMBMHEQMDBJ-JIDRQNHOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 458.73 | Molecular Weight (Monoisotopic): 458.3760 | AlogP: 6.11 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 3.41 |
| 1. Kim HJ, Fei X, Cho SC, Choi BY, Ahn HC, Lee K, Seo SY, Keum YS.. (2015) Discovery of α-mangostin as a novel competitive inhibitor against mutant isocitrate dehydrogenase-1., 25 (23): [PMID:26508549] [10.1016/j.bmcl.2015.10.034] |
Source(1):
