ID: ALA3263013
Chembl Id: CHEMBL3263013
PubChem CID: 21679194
Max Phase: Preclinical
Molecular Formula: C24H32O6
Molecular Weight: 416.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
Standard InChI: InChI=1S/C24H32O6/c1-15-6-9-20-23(4,19(15)8-7-18-11-13-28-22(18)27)12-10-21(30-17(3)26)24(20,5)14-29-16(2)25/h7,11,13,19-21H,1,6,8-10,12,14H2,2-5H3/b18-7+/t19-,20+,21-,23+,24+/m1/s1
Standard InChI Key: MIHQWPSKQMBDJT-OUHGZSMOSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 416.51 | Molecular Weight (Monoisotopic): 416.2199 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 3.11 |
| 1. Chen H, Ma YB, Huang XY, Geng CA, Zhao Y, Wang LJ, Guo RH, Liang WJ, Zhang XM, Chen JJ.. (2014) Synthesis, structure-activity relationships and biological evaluation of dehydroandrographolide and andrographolide derivatives as novel anti-hepatitis B virus agents., 24 (10): [PMID:24731274] [10.1016/j.bmcl.2014.03.060] |
| 2. Nguyen VS, Loh XY, Wijaya H, Wang J, Lin Q, Lam Y, Wong WS, Mok YK.. (2015) Specificity and inhibitory mechanism of andrographolide and its analogues as antiasthma agents on NF-κB p50., 78 (2): [PMID:25615020] [10.1021/np5007179] |
| 3. Xu Y, Wei H, Wang J, Wang W, Gao J.. (2019) Synthesis of andrographolide analogues and their neuroprotection and neurite outgrowth-promoting activities., 27 (11): [PMID:31014564] [10.1016/j.bmc.2019.04.025] |
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