| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2323291
Max Phase: Preclinical
Molecular Formula: C11H17ClF3N3O5
Molecular Weight: 249.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCNC(=N)CCl)NC(C)=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C9H16ClN3O3.C2HF3O2/c1-6(14)13-7(9(15)16-2)3-4-12-8(11)5-10;3-2(4,5)1(6)7/h7H,3-5H2,1-2H3,(H2,11,12)(H,13,14);(H,6,7)/t7-;/m0./s1
Standard InChI Key: NJAJQDRJEFFDOS-FJXQXJEOSA-N
Associated Targets(Human)
Protein-arginine deiminase type-4 309 Activities
Protein-arginine deiminase type-1 130 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 249.70 | Molecular Weight (Monoisotopic): 249.0880 | AlogP: -0.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.28 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 9.91 | CX LogP: -1.23 | CX LogD: -3.39 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.26 | Np Likeness Score: -0.09 |
References
| 1. Bello AM, Wasilewski E, Wei L, Moscarello MA, Kotra LP.. (2013) Interrogation of the Active Sites of Protein Arginine Deiminases (PAD1, -2, and -4) Using Designer Probes., 4 (2): [PMID:24900657] [10.1021/ml300377d] |
Source
Source(1):