| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461206
Max Phase: Preclinical
Molecular Formula: C7H14ClN3O2
Molecular Weight: 207.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(CCl)NCCC[C@H](N)C(=O)O
Standard InChI: InChI=1S/C7H14ClN3O2/c8-4-6(10)11-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H2,10,11)(H,12,13)/t5-/m0/s1
Standard InChI Key: VZUBJRRRFFEBDQ-YFKPBYRVSA-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: 207.66 | Molecular Weight (Monoisotopic): 207.0775 | AlogP: -0.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.20 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.25 | CX Basic pKa: 10.03 | CX LogP: -2.69 | CX LogD: -4.10 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.21 | Np Likeness Score: 0.61 |
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):