| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444007
Max Phase: Preclinical
Molecular Formula: C10H23N5O4S
Molecular Weight: 309.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNC(=N)NCCC[C@H](N)C(=O)NS(C)(=O)=O
Standard InChI: InChI=1S/C10H23N5O4S/c1-19-7-6-14-10(12)13-5-3-4-8(11)9(16)15-20(2,17)18/h8H,3-7,11H2,1-2H3,(H,15,16)(H3,12,13,14)/t8-/m0/s1
Standard InChI Key: HXDQLJWDFPZZSF-QMMMGPOBSA-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: 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: 309.39 | Molecular Weight (Monoisotopic): 309.1471 | AlogP: -2.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 146.40 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.70 | CX Basic pKa: 11.99 | CX LogP: -2.84 | CX LogD: -2.89 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.19 | Np Likeness Score: -0.29 |
References
| 1. Lunk I, Litty FA, Hennig S, Vetter IR, Kotthaus J, Altmann KS, Ott G, Havemeyer A, Carrillo García C, Clement B, Schade D.. (2020) Discovery of N-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1)., 63 (1): [PMID:31841335] [10.1021/acs.jmedchem.9b01230] |
Source
Source(1):