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ID: ALA4084229
Max Phase: Preclinical
Molecular Formula: C8H12N6O2
Molecular Weight: 224.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O
Standard InChI: InChI=1S/C8H12N6O2/c1-8(2)6(15)14(7(16)9-8)4-3-5-10-12-13-11-5/h3-4H2,1-2H3,(H,9,16)(H,10,11,12,13)
Standard InChI Key: YXKNDVSEXPDERT-UHFFFAOYSA-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
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Mus musculus 284745 Activities
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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: 224.22 | Molecular Weight (Monoisotopic): 224.1022 | AlogP: -0.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.87 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: | CX LogP: -0.93 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -2.13 |
References
| 1. Sarswat A, Wasilewski E, Chakka SK, Bello AM, Caprariello AV, Muthuramu CM, Stys PK, Dunn SE, Kotra LP.. (2017) Inhibitors of protein arginine deiminases and their efficacy in animal models of multiple sclerosis., 25 (9): [PMID:28341402] [10.1016/j.bmc.2017.03.006] |
Source
Source(1):