ID: ALA3577096
Chembl Id: CHEMBL3577096
PubChem CID: 44604689
Max Phase: Preclinical
Molecular Formula: C34H38N2O9
Molecular Weight: 618.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@]2(C)[C@@H](OC(=O)c3cccnc3)C[C@@]3(COC(=O)C3)O[C@@]12C
Standard InChI: InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3/t24-,25-,27-,28-,31-,32-,33-,34+/m0/s1
Standard InChI Key: MCZQKBCMIDJMDT-ANYWXESPSA-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: 618.68 | Molecular Weight (Monoisotopic): 618.2577 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.54 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: 1.92 |
| 1. Wu T, Wang Q, Jiang C, Morris-Natschke SL, Cui H, Wang Y, Yan Y, Xu J, Lee KH, Gu Q.. (2015) Neo-clerodane diterpenoids from Scutellaria barbata with activity against Epstein-Barr virus lytic replication., 78 (3): [PMID:25647077] [10.1021/np500988m] |
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