ID: ALA4439269
Chembl Id: CHEMBL4439269
PubChem CID: 155513950
Max Phase: Preclinical
Molecular Formula: C25H34N2O5
Molecular Weight: 442.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H]3CCCN3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C25H34N2O5/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-31-22(17)29)12-10-21(25(20,3)27-15-28)32-23(30)19-5-4-13-26-19/h7-8,11,15,18-21,26H,1,4-6,9-10,12-14H2,2-3H3,(H,27,28)/b8-7+/t18-,19-,20+,21-,24+,25+/m1/s1
Standard InChI Key: JRSRPSSJVUWOGW-MBZRBCCNSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 442.56 | Molecular Weight (Monoisotopic): 442.2468 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.58 | CX Basic pKa: 7.45 | CX LogP: 2.43 | CX LogD: 2.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: 2.69 |
| 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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