ID: ALA4440743
Chembl Id: CHEMBL4440743
PubChem CID: 155514673
Max Phase: Preclinical
Molecular Formula: C22H30N2O5
Molecular Weight: 402.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CN)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C22H30N2O5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-28-20(15)27)10-8-18(29-19(26)12-23)22(17,3)24-13-25/h5-6,9,13,16-18H,1,4,7-8,10-12,23H2,2-3H3,(H,24,25)/b6-5+/t16-,17+,18-,21+,22+/m1/s1
Standard InChI Key: HOBGPDMGZWCWAJ-JNVLNVLSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.49 | Molecular Weight (Monoisotopic): 402.2155 | AlogP: 1.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.58 | CX Basic pKa: 7.09 | CX LogP: 1.38 | CX LogD: 1.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 3.05 |
| 1. Wang W, Wu Y, Yang K, Wu C, Tang R, Li H, Chen L.. (2019) Synthesis of novel andrographolide beckmann rearrangement derivatives and evaluation of their HK2-related anti-inflammatory activities., 173 [PMID:31009914] [10.1016/j.ejmech.2019.04.022] |
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