| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756395
Max Phase: Preclinical
Molecular Formula: C14H13N3S
Molecular Weight: 255.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(C)c(-c3cc[nH]n3)s2)cc1
Standard InChI: InChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)
Standard InChI Key: OWUYIJUAGSAJFL-UHFFFAOYSA-N
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 255.35 | Molecular Weight (Monoisotopic): 255.0830 | AlogP: 3.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 2.00 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.99 |
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] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):