ID: ALA3576873
Chembl Id: CHEMBL3576873
PubChem CID: 24814212
Max Phase: Preclinical
Molecular Formula: C28H33NO7
Molecular Weight: 495.57
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@@](C)(/C=C/C2=CC(=O)OC2)[C@@]1(C)O
Standard InChI: InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(35-18(2)30)23(27(17,21)4)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1
Standard InChI Key: ZAAJNCSDZGGPSE-GNSXTQCCSA-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: 495.57 | Molecular Weight (Monoisotopic): 495.2257 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: 3.24 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: 2.25 |
| 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] |
Source(1):
