| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092806
Max Phase: Preclinical
Molecular Formula: C15H21ClN4O2
Molecular Weight: 324.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(CCl)NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O
Standard InChI: InChI=1S/C15H21ClN4O2/c16-10-13(17)19-9-5-4-8-12(14(18)21)20-15(22)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H2,17,19)(H2,18,21)(H,20,22)/t12-/m0/s1
Standard InChI Key: LXHVEMWJSQIYGG-LBPRGKRZSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 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: 324.81 | Molecular Weight (Monoisotopic): 324.1353 | AlogP: 1.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.07 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 0.64 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.24 | Np Likeness Score: -0.41 |
References
| 1. Yang C, Dong ZZ, Zhang J, Teng D, Luo X, Li D, Zhou Y.. (2021) Peptidylarginine deiminases 4 as a promising target in drug discovery., 226 [PMID:34520958] [10.1016/j.ejmech.2021.113840] |
Source
Source(1):