| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210993
Max Phase: Preclinical
Molecular Formula: C26H31FN6O3
Molecular Weight: 494.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
Standard InChI: InChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1
Standard InChI Key: OVAMJGKJUQRQOY-SFHVURJKSA-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: 494.57 | Molecular Weight (Monoisotopic): 494.2442 | AlogP: 3.35 | #Rotatable Bonds: 10 |
| 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: 13.43 | CX Basic pKa: 8.34 | CX LogP: 1.61 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.70 |
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):