| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212657
Max Phase: Preclinical
Molecular Formula: C27H33FN6O3
Molecular Weight: 508.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C
Standard InChI: InChI=1S/C27H33FN6O3/c1-16(2)34-15-17-8-5-9-18(23(17)27(34)36)26(35)31-19(10-7-13-30-22(29)14-28)25-32-24-20(33(25)3)11-6-12-21(24)37-4/h5-6,8-9,11-12,16,19H,7,10,13-15H2,1-4H3,(H2,29,30)(H,31,35)/t19-/m0/s1
Standard InChI Key: YEINTWRSHXHXNU-IBGZPJMESA-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: 508.60 | Molecular Weight (Monoisotopic): 508.2598 | AlogP: 3.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 8.34 | CX LogP: 2.03 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.74 |
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):