| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216740
Max Phase: Preclinical
Molecular Formula: C25H29FN6O3
Molecular Weight: 480.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)N(C)C3)n2C
Standard InChI: InChI=1S/C25H29FN6O3/c1-31-14-15-7-4-8-16(21(15)25(31)34)24(33)29-17(9-6-12-28-20(27)13-26)23-30-22-18(32(23)2)10-5-11-19(22)35-3/h4-5,7-8,10-11,17H,6,9,12-14H2,1-3H3,(H2,27,28)(H,29,33)/t17-/m0/s1
Standard InChI Key: BLDIZHFOXZAWFI-KRWDZBQOSA-N
Associated Targets(Human)
Protein-arginine deiminase type-2 138 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: 480.54 | Molecular Weight (Monoisotopic): 480.2285 | AlogP: 2.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 8.34 | CX LogP: 1.26 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -0.56 |
References
| 1. Muth A, Subramanian V, Beaumont E, Nagar M, Kerry P, McEwan P, Srinath H, Clancy K, Parelkar S, Thompson PR.. (2017) Development of a Selective Inhibitor of Protein Arginine Deiminase 2., 60 (7): [PMID:28328217] [10.1021/acs.jmedchem.7b00274] |
Source
Source(1):