ID: ALA1199324
Chembl Id: CHEMBL1199324
Cas Number: 172673-20-0
PubChem CID: 135413538
Product Number: F332487
Max Phase: Approved
First Approval: 2008
Molecular Formula: C23H22F7N4O6P
Molecular Weight: 614.41
Molecule Type: Small molecule
Associated Items:
Synonyms: Fosaprepitant | L-758298
Synonyms from Alternative Forms(6): Fosaprepitant meglumine | Fosaprepitant dimeglumine | Fosaprepitant (as dimeglumine) | MK-0517 | Emend | Ivemend
Trade Names(1): Ivemend
Canonical SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
Standard InChI Key: BARDROPHSZEBKC-OITMNORJSA-N
ALA1199324
Fosaprepitant dimeglumine salt| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: Yes |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: Yes | Prodrug: Yes |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 614.41 | Molecular Weight (Monoisotopic): 614.1165 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.91 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.36 | CX Basic pKa: 3.90 | CX LogP: 2.71 | CX LogD: -0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -0.63 |
| 1. British National Formulary (72nd edition), |
| 2. Chen M, Suzuki A, Thakkar S, Yu K, Hu C, Tong W.. (2016) DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans., 21 (4): [PMID:26948801] [10.1016/j.drudis.2016.02.015] |
| 3. Unpublished dataset, |
| 4. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson. (2020) Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2, [10.1101/2020.04.21.054387] |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source(5):
