| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090576
Max Phase: Preclinical
Molecular Formula: C27H33Cl2N5O2
Molecular Weight: 494.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)ccc2c1.Cl
Standard InChI: InChI=1S/C27H32ClN5O2.ClH/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19;/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34);1H/t24-;/m0./s1
Standard InChI Key: DBGNVJZDXMWWQR-JIDHJSLPSA-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: 494.04 | Molecular Weight (Monoisotopic): 493.2245 | AlogP: 3.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 97.32 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 3.24 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: -0.78 |
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):