| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5093554
Max Phase: Preclinical
Molecular Formula: C17H29FN6O7
Molecular Weight: 448.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)CF)C(N)=O)[C@@H](C)O
Standard InChI: InChI=1S/C17H29FN6O7/c1-8(25)14(22-9(2)26)17(31)24-11(6-13(27)28)16(30)23-10(15(20)29)4-3-5-21-12(19)7-18/h8,10-11,14,25H,3-7H2,1-2H3,(H2,19,21)(H2,20,29)(H,22,26)(H,23,30)(H,24,31)(H,27,28)/t8-,10+,11+,14+/m1/s1
Standard InChI Key: SOZMHIJABUOUSN-ORMVGFHCSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 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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Protein-arginine deiminase type-2 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein-arginine deiminase type-3 118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein-arginine deiminase type-4 309 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: Unknown | 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: 448.45 | Molecular Weight (Monoisotopic): 448.2082 | AlogP: -2.88 | #Rotatable Bonds: 14 |
| Polar Surface Area: 223.80 | Molecular Species: ACID | HBA: 7 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.17 | CX Basic pKa: 8.34 | CX LogP: -6.12 | CX LogD: -6.16 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.08 | Np Likeness Score: 0.24 |
References
| 1. Yang C, Dong ZZ, Zhang J, Teng D, Luo X, Li D, Zhou Y.. (2021) Peptidylarginine deiminases 4 as a promising target in drug discovery., 226 [PMID:34520958] [10.1016/j.ejmech.2021.113840] |
Source
Source(1):