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EUDISTOMIN Y5
ID: ALA2048339
Max Phase: Preclinical
Molecular Formula: C18H10Br2N2O2
Molecular Weight: 446.10
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Eudistomin Y5
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(c1cc(Br)c(O)c(Br)c1)c1nccc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C18H10Br2N2O2/c19-12-7-9(8-13(20)18(12)24)17(23)16-15-11(5-6-21-16)10-3-1-2-4-14(10)22-15/h1-8,22,24H
Standard InChI Key: LDRUYDYVJKQZJS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 446.10 | Molecular Weight (Monoisotopic): 443.9109 | AlogP: 5.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.02 | CX Basic pKa: 2.74 | CX LogP: 4.95 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: 0.36 |
References
| 1. Won TH, Jeon JE, Lee SH, Rho BJ, Oh KB, Shin J.. (2012) Beta-carboline alkaloids derived from the ascidian Synoicum sp., 20 (13): [PMID:22652254] [10.1016/j.bmc.2012.05.002] |
