ID: ALA3633243
Chembl Id: CHEMBL3633243
Cas Number: 41498-79-7
PubChem CID: 3084830
Max Phase: Preclinical
Molecular Formula: C30H50O2
Molecular Weight: 442.73
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)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1
Standard InChI Key: JYNBNJRQZZSLPN-NYVWVNPOSA-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: 442.73 | Molecular Weight (Monoisotopic): 442.3811 | AlogP: 7.14 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.09 | CX LogD: 6.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 3.45 |
| 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):
