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ID: ALA4061099
Max Phase: Preclinical
Molecular Formula: C18H19N5O3
Molecular Weight: 353.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1)c1ccco1
Standard InChI: InChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m0/s1
Standard InChI Key: TXMQCACEIZKFMD-HNNXBMFYSA-N
Associated Targets(Human)
Protein-arginine deiminase type-4 309 Activities
Protein-arginine deiminase type-1 130 Activities
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Associated Targets(non-human)
Protein-arginine deiminase type-2 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 353.38 | Molecular Weight (Monoisotopic): 353.1488 | AlogP: 1.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 0.77 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.64 |
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):