| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294328
Max Phase: Preclinical
Molecular Formula: C21H22Cl2N4O2
Molecular Weight: 433.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(CCl)NCCCC1NC(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)C1=O
Standard InChI: InChI=1S/C21H22Cl2N4O2/c22-12-19(24)25-11-3-6-18-20(28)27(21(29)26-18)13-14-7-9-15(10-8-14)16-4-1-2-5-17(16)23/h1-2,4-5,7-10,18H,3,6,11-13H2,(H2,24,25)(H,26,29)
Standard InChI Key: LSNAUHNJCBRBES-UHFFFAOYSA-N
Associated Targets(Human)
Protein-arginine deiminase type-3 118 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: 433.34 | Molecular Weight (Monoisotopic): 432.1120 | AlogP: 4.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.29 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 9.95 | CX LogP: 3.08 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.19 | Np Likeness Score: -0.78 |
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):