| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289034
Max Phase: Preclinical
Molecular Formula: C19H26ClN7O3
Molecular Weight: 435.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnc([C@H](CCCNC(=N)CCl)NC(=O)c2cccc(C(=O)O)c2)n1
Standard InChI: InChI=1S/C19H26ClN7O3/c1-19(2,3)27-25-16(24-26-27)14(8-5-9-22-15(21)11-20)23-17(28)12-6-4-7-13(10-12)18(29)30/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H2,21,22)(H,23,28)(H,29,30)/t14-/m0/s1
Standard InChI Key: AEOCKFNIZDNNJH-AWEZNQCLSA-N
Associated Targets(Human)
Protein-arginine deiminase type-1 130 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: 435.92 | Molecular Weight (Monoisotopic): 435.1786 | AlogP: 2.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.88 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 9.96 | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: -0.73 |
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):