| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294641
Max Phase: Preclinical
Molecular Formula: C15H20ClN3
Molecular Weight: 277.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(CCCNC(=N)CCl)c2ccccc21
Standard InChI: InChI=1S/C15H20ClN3/c1-2-19-11-12(6-5-9-18-15(17)10-16)13-7-3-4-8-14(13)19/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,17,18)
Standard InChI Key: GHTSDFVXGDTGAV-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: 277.80 | Molecular Weight (Monoisotopic): 277.1346 | AlogP: 3.40 | #Rotatable Bonds: 6 |
| 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: 2.99 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -0.96 |
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):