| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780342
Max Phase: Preclinical
Molecular Formula: C21H19N3S
Molecular Weight: 345.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)c(-c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]n2)s1
Standard InChI: InChI=1S/C21H19N3S/c1-14-21(25-15(2)22-14)20-13-19(23-24-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,13H,12H2,1-2H3,(H,23,24)
Standard InChI Key: BRJXQFKKCOUCJK-UHFFFAOYSA-N
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 345.47 | Molecular Weight (Monoisotopic): 345.1300 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 2.65 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.24 |
References
| 1. Lerner C,Jakob-Roetne R,Buettelmann B,Ehler A,Rudolph M,Rodríguez Sarmiento RM. (2016) Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket., 59 (22): [PMID:27685665] [10.1021/acs.jmedchem.6b00927] |
Source
Source(1):