| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GALVAQUINONE B
ID: ALA2152648
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Galvaquinone B
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1c(O)c2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C21H20O6/c1-9(2)7-8-13(23)14-10(3)18(24)16-17(20(14)26)21(27)15-11(19(16)25)5-4-6-12(15)22/h4-6,9,22,24,26H,7-8H2,1-3H3
Standard InChI Key: PKWTYZNHEWSFNN-UHFFFAOYSA-N
Associated Targets(Human)
Calu-3 339 Activities
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: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.68 | CX Basic pKa: | CX LogP: 6.56 | CX LogD: 6.36 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: 1.33 |
References
| 1. Hu Y, Martinez ED, MacMillan JB.. (2012) Anthraquinones from a marine-derived Streptomyces spinoverrucosus., 75 (10): [PMID:23057874] [10.1021/np3004326] |
Source
Source(1):