ID: ALA1079273
Chembl Id: CHEMBL1079273
PubChem CID: 46882450
Max Phase: Preclinical
Molecular Formula: C26H37N3O2
Molecular Weight: 423.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@H](CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
Standard InChI: InChI=1S/C26H37N3O2/c1-7-18(10-8-9-16(2)3)21-11-12-22-23-19(14-27-24(21)23)13-20(15-30)28-26(31)25(17(4)5)29(22)6/h7,9,11-12,14,17-18,20,25,27,30H,1,8,10,13,15H2,2-6H3,(H,28,31)/t18-,20+,25+/m1/s1
Standard InChI Key: WITHQGYHORRJIV-AOUJKTHWSA-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: 423.60 | Molecular Weight (Monoisotopic): 423.2886 | AlogP: 4.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.12 | CX Basic pKa: ┄ | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: 2.20 |
| 1. Kikuchi H, Ohtsuki T, Koyano T, Kowithayakorn T, Sakai T, Ishibashi M.. (2010) Activity of mangosteen xanthones and teleocidin a-2 in death receptor expression enhancement and tumor necrosis factor related apoptosis-inducing ligand assays., 73 (3): [PMID:19788289] [10.1021/np900404e] |
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