| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4290815
Max Phase: Preclinical
Molecular Formula: C18H25ClN4
Molecular Weight: 332.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(CCl)NCCCc1nn(CC2CCCC2)c2ccccc12
Standard InChI: InChI=1S/C18H25ClN4/c19-12-18(20)21-11-5-9-16-15-8-3-4-10-17(15)23(22-16)13-14-6-1-2-7-14/h3-4,8,10,14H,1-2,5-7,9,11-13H2,(H2,20,21)
Standard InChI Key: GRZLMBNRDLTGCD-UHFFFAOYSA-N
Associated Targets(Human)
Protein-arginine deiminase type-1 130 Activities
Protein-arginine deiminase type-2 138 Activities
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Protein-arginine deiminase type-3 118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein-arginine deiminase type-4 309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.88 | Molecular Weight (Monoisotopic): 332.1768 | AlogP: 3.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 3.30 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: -0.87 |
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):