ID: ALA4284049
Chembl Id: CHEMBL4284049
PubChem CID: 145993007
Max Phase: Preclinical
Molecular Formula: C14H18ClN3
Molecular Weight: 263.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(CCCNC(=N)CCl)c2ccccc21
Standard InChI: InChI=1S/C14H18ClN3/c1-18-10-11(5-4-8-17-14(16)9-15)12-6-2-3-7-13(12)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,16,17)
Standard InChI Key: HVCBKNIGIAIONV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.77 | Molecular Weight (Monoisotopic): 263.1189 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.81 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.95 | CX LogP: 2.63 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: -0.65 |
| 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] |
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