| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211806
Max Phase: Preclinical
Molecular Formula: C24H27FN6O2
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21
Standard InChI: InChI=1S/C24H27FN6O2/c1-2-31-19-11-4-3-9-17(19)29-22(31)18(10-6-12-27-20(26)13-25)30-23(32)16-8-5-7-15-14-28-24(33)21(15)16/h3-5,7-9,11,18H,2,6,10,12-14H2,1H3,(H2,26,27)(H,28,33)(H,30,32)/t18-/m0/s1
Standard InChI Key: SOEGJEBAJAHLNV-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: 450.52 | Molecular Weight (Monoisotopic): 450.2180 | AlogP: 3.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 8.34 | CX LogP: 1.55 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.89 |
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):