| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA64275
Max Phase: Preclinical
Molecular Formula: C10H13NO4
Molecular Weight: 211.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C10H13NO4/c1-2-3-11-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,2-3H2,1H3,(H,11,15)
Standard InChI Key: PBOQNHCRSUQSCP-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: 211.22 | Molecular Weight (Monoisotopic): 211.0845 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -0.24 |
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):