| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4062179
Max Phase: Preclinical
Molecular Formula: C20H20FN5O2
Molecular Weight: 381.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C20H20FN5O2/c21-17-8-6-16(7-9-17)19(27)24-18(10-12-26-13-11-23-25-26)20(28)22-14-15-4-2-1-3-5-15/h1-9,11,13,18H,10,12,14H2,(H,22,28)(H,24,27)/t18-/m0/s1
Standard InChI Key: KJTOWJXFPKQKCS-SFHVURJKSA-N
Associated Targets(Human)
Protein-arginine deiminase type-1 130 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: 381.41 | Molecular Weight (Monoisotopic): 381.1601 | AlogP: 1.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 0.77 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.59 |
References
| 1. Tejeda EJC, Bello AM, Wasilewski E, Koebel A, Dunn S, Kotra LP.. (2017) Noncovalent Protein Arginine Deiminase (PAD) Inhibitors Are Efficacious in Animal Models of Multiple Sclerosis., 60 (21): [PMID:29045782] [10.1021/acs.jmedchem.7b01102] |
Source
Source(1):