| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089645
Max Phase: Preclinical
Molecular Formula: C18H10Cl2F3NO2S
Molecular Weight: 432.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(SCc2ccc(Cl)c(Cl)c2)nc2cc3c(cc12)OCO3
Standard InChI: InChI=1S/C18H10Cl2F3NO2S/c19-12-2-1-9(3-13(12)20)7-27-17-5-11(18(21,22)23)10-4-15-16(26-8-25-15)6-14(10)24-17/h1-6H,7-8H2
Standard InChI Key: KUQTZHKHEVYDTL-UHFFFAOYSA-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: 432.25 | Molecular Weight (Monoisotopic): 430.9761 | AlogP: 6.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.85 | CX LogP: 6.68 | CX LogD: 6.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.34 |
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):