| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3677847
Max Phase: Preclinical
Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
Standard InChI: InChI=1S/C13H17N3O3S/c1-8-6-9(2)15-12-11(8)13(18)16(20-12)7-10(17)14-4-5-19-3/h6H,4-5,7H2,1-3H3,(H,14,17)
Standard InChI Key: DDGDTEDJJKQMCA-UHFFFAOYSA-N
Associated Targets(Human)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 231 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: 295.36 | Molecular Weight (Monoisotopic): 295.0991 | AlogP: 0.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.24 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.55 |
References
| 1. (2015) Dimethylarginine dimethylaminohydrolase inhibitors and methods of use thereof, |
| 2. (2014) Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, |
Source
Source(2):