| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2204407
Max Phase: Preclinical
Molecular Formula: C11H8O4
Molecular Weight: 204.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-Methoxyjuglone
Synonyms from Alternative Forms(1):
Canonical SMILES: COC1=CC(=O)c2cccc(O)c2C1=O
Standard InChI: InChI=1S/C11H8O4/c1-15-9-5-8(13)6-3-2-4-7(12)10(6)11(9)14/h2-5,12H,1H3
Standard InChI Key: HOFSOQDUZIZMBA-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
COLO 205 (50209 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
T47D (39041 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 (73714 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tp53 Cellular tumor antigen p53 (32 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 204.18 | Molecular Weight (Monoisotopic): 204.0423 | AlogP: 1.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: 1.98 |
References
| 1. García A, Bocanegra-García V, Palma-Nicolás JP, Rivera G.. (2012) Recent advances in antitubercular natural products., 49 [PMID:22280816] [10.1016/j.ejmech.2011.12.029] |
| 2. Pelageev DN, Dyshlovoy SA, Pokhilo ND, Denisenko VA, Borisova KL, Keller-von Amsberg G, Bokemeyer C, Fedorov SN, Honecker F, Anufriev VP.. (2014) Quinone-carbohydrate nonglucoside conjugates as a new type of cytotoxic agents: synthesis and determination of in vitro activity., 77 [PMID:24631733] [10.1016/j.ejmech.2014.03.006] |
| 3. Manickam M, Boggu PR, Cho J, Nam YJ, Lee SJ, Jung SH.. (2018) Investigation of chemical reactivity of 2-alkoxy-1,4-naphthoquinones and their anticancer activity., 28 (11): [PMID:29735338] [10.1016/j.bmcl.2018.04.060] |
Source
Source(1):