| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA264858
Max Phase: Preclinical
Molecular Formula: C19H22N2O8
Molecular Weight: 406.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C19H22N2O8/c22-12-6-10(7-13(23)16(12)26)18(28)20-4-2-1-3-5-21-19(29)11-8-14(24)17(27)15(25)9-11/h6-9,22-27H,1-5H2,(H,20,28)(H,21,29)
Standard InChI Key: KASIYLKQACMGLY-UHFFFAOYSA-N
Associated Targets(non-human)
COMT Catechol O-methyltransferase (43 Activities)
Molecule Features
| Natural Product: No | 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: 406.39 | Molecular Weight (Monoisotopic): 406.1376 | AlogP: 1.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 179.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 1.12 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.24 | Np Likeness Score: 0.00 |
References
| 1. Brevitt SE, Tan EW.. (1997) Synthesis and in vitro evaluation of two progressive series of bifunctional polyhydroxybenzamide catechol-O-methyltransferase inhibitors., 40 (13): [PMID:9207944] [10.1021/jm9605187] |
Source
Source(1):