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GLYCOCITRINE II
ID: ALA451704
Max Phase: Preclinical
Molecular Formula: C19H19NO3
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): glycocitrine II
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCc1c(O)cc(O)c2c(=O)c3ccccc3n(C)c12
Standard InChI: InChI=1S/C19H19NO3/c1-11(2)8-9-13-15(21)10-16(22)17-18(13)20(3)14-7-5-4-6-12(14)19(17)23/h4-8,10,21-22H,9H2,1-3H3
Standard InChI Key: ZVEGIYHOVGYFQS-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
CCRF-HSB-2 188 Activities
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TGBC11TKB 67 Activities
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Associated Targets(non-human)
B16 5829 Activities
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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 |
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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: 309.37 | Molecular Weight (Monoisotopic): 309.1365 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: 1.45 |
References
| 1. Kawaii S, Tomono Y, Katase E, Ogawa K, Yano M, Takemura Y, Ju-ichi M, Ito C, Furukawa H.. (1999) The antiproliferative effect of acridone alkaloids on several cancer cell lines., 62 (4): [PMID:10217715] [10.1021/np980504z] |
Source
Source(1):