| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA61661
Max Phase: Preclinical
Molecular Formula: C10H13NO3
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C10H13NO3/c1-2-5-11-10(14)7-3-4-8(12)9(13)6-7/h3-4,6,12-13H,2,5H2,1H3,(H,11,14)
Standard InChI Key: VRUHXBUSPFHDDB-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: 195.22 | Molecular Weight (Monoisotopic): 195.0895 | AlogP: 1.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: -0.44 |
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):