| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785731
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(C)=O
Standard InChI: InChI=1S/C19H30O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h5-6,15-17,20,22H,1,7-12H2,2-4H3/b6-5+/t15-,16+,17-,18+,19+/m1/s1
Standard InChI Key: SCARUZAAOKRPJG-UMAWGDKSSA-N
Associated Targets(Human)
NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
L02 (4864 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mapk1 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) (70 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 306.45 | Molecular Weight (Monoisotopic): 306.2195 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: 3.18 |
References
| 1. Tran QTN,Tan DWS,Wong WSF,Chai CLL. (2020) From irreversible to reversible covalent inhibitors: Harnessing the andrographolide scaffold for anti-inflammatory action., 204 [PMID:32712435] [10.1016/j.ejmech.2020.112481] |
Source
Source(1):