| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291238
Max Phase: Preclinical
Molecular Formula: C19H26ClN3
Molecular Weight: 331.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(CCl)NCCCc1cn(CC2CCCC2)c2ccccc12
Standard InChI: InChI=1S/C19H26ClN3/c20-12-19(21)22-11-5-8-16-14-23(13-15-6-1-2-7-15)18-10-4-3-9-17(16)18/h3-4,9-10,14-15H,1-2,5-8,11-13H2,(H2,21,22)
Standard InChI Key: RNSKAVUKRKPYGK-UHFFFAOYSA-N
Associated Targets(Human)
Protein-arginine deiminase type-4 309 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 331.89 | Molecular Weight (Monoisotopic): 331.1815 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.81 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 4.30 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: -0.75 |
References
| 1. Tjin CC, Wissner RF, Jamali H, Schepartz A, Ellman JA.. (2018) Synthesis and Biological Evaluation of an Indazole-Based Selective Protein Arginine Deiminase 4 (PAD4) Inhibitor., 9 (10): [PMID:30344909] [10.1021/acsmedchemlett.8b00283] |
Source
Source(1):