ID: ALA3577097
Chembl Id: CHEMBL3577097
PubChem CID: 44604690
Max Phase: Preclinical
Molecular Formula: C38H39N3O9
Molecular Weight: 681.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@]1(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C
Standard InChI: InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38+/m0/s1
Standard InChI Key: JSOPCSZTJHEWCM-YBNGNYGTSA-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: 681.74 | Molecular Weight (Monoisotopic): 681.2686 | AlogP: 5.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 153.10 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 3.72 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: 1.54 |
| 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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