| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3677848
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O2S
Molecular Weight: 361.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2c(=O)n(CC(=O)NCc3ccccc3Cl)sc2n1
Standard InChI: InChI=1S/C17H16ClN3O2S/c1-10-7-11(2)20-16-15(10)17(23)21(24-16)9-14(22)19-8-12-5-3-4-6-13(12)18/h3-7H,8-9H2,1-2H3,(H,19,22)
Standard InChI Key: OIXFEZPABQBOPX-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: 361.85 | Molecular Weight (Monoisotopic): 361.0652 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.24 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.73 |
References
| 1. (2015) Dimethylarginine dimethylaminohydrolase inhibitors and methods of use thereof, |
| 2. (2014) Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, |
Source
Source(2):