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ID: ALA3263013
Max Phase: Preclinical
Molecular Formula: C24H32O6
Molecular Weight: 416.51
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
Associated Targets(non-human)
Hepatitis B virus (7925 Activities)
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BV-2 (3710 Activities)
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PC-12 (7051 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 3.11 |
References
| 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] |
Source
Source(1):