| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA64136
Max Phase: Preclinical
Molecular Formula: C19H22N2O6
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C19H22N2O6/c22-14-6-4-12(10-16(14)24)18(26)20-8-2-1-3-9-21-19(27)13-5-7-15(23)17(25)11-13/h4-7,10-11,22-25H,1-3,8-9H2,(H,20,26)(H,21,27)
Standard InChI Key: XPSLFVFYBDXQHD-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: 374.39 | Molecular Weight (Monoisotopic): 374.1478 | AlogP: 1.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: -0.09 |
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):