| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764231
Max Phase: Preclinical
Molecular Formula: C9H12N4
Molecular Weight: 176.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1cc(-c2cc[nH]n2)c(C)n1
Standard InChI: InChI=1S/C9H12N4/c1-3-13-6-8(7(2)12-13)9-4-5-10-11-9/h4-6H,3H2,1-2H3,(H,10,11)
Standard InChI Key: KKQDQBOHKDZMTM-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: 176.22 | Molecular Weight (Monoisotopic): 176.1062 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.64 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.76 | Np Likeness Score: -2.48 |
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):