| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA60045
Max Phase: Preclinical
Molecular Formula: C16H16N2O6
Molecular Weight: 332.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C16H16N2O6/c19-11-3-1-9(7-13(11)21)15(23)17-5-6-18-16(24)10-2-4-12(20)14(22)8-10/h1-4,7-8,19-22H,5-6H2,(H,17,23)(H,18,24)
Standard InChI Key: LCHGKQJOWSFRJA-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: 332.31 | Molecular Weight (Monoisotopic): 332.1008 | AlogP: 0.67 | #Rotatable Bonds: 5 |
| 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: 0.71 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -0.15 |
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):