Prodrug Information
| Prodrug General Information | Top | |||||
|---|---|---|---|---|---|---|
| Prodrug ID |
DSQD81
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| Prodrug Name |
Fosnetupitant
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| Synonyms |
Fosnetupitant [INN]; Fosnetupitant (USAN/INN); Fosnetupitant [USAN:INN]; Fosnetupitant; UNII-T672P80L2S; 07-PNET; 1703748-89-3; T672P80L2S; 1703748-89-3 (inner salt); CHEMBL3989917; SCHEMBL18691167; DB14019; HY-17615; CS-0014699; D11065; Q27289729;
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| Indication | Nausea and vomiting [ICD-11: MD90; ICD-10: R11] | Approved | [1] | |||
| Activation |
Prodrug 
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Parent Drug 
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| 2D MOL | 2D MOL 3D MOL | |||||
|
(1) Bioconversion Enzyme:
Phosphatase in plasma
(EC 3.1)
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[2] | |||||
| Prodrug Strategy |
Classical prodrug strategy
[Carrier linked prodrug]
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| Improved property |
Increase solubility
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[2] | ||||
| Formula |
C31H35F6N4O5P
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| Canonical SMILES |
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-]
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| InChI |
1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)
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| InChIKey |
HZIYEEMJNBKMJH-UHFFFAOYSA-N
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| CAS Number |
CAS 1703748-89-3
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| PubChem Compound ID | ||||||
| Parent Drug General Information | Top | |||||
|---|---|---|---|---|---|---|
| Parent Drug ID |
D04ZYW
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| Parent Drug Name |
Netupitant
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| Synonyms |
Ro 67-3189/000; 7732P08TIR; Ro-673189000; Netupitant [USAN:INN]; CID6451149; Ro-67-3189; Netupitant (USAN/INN); Ro 67-31898/000; SCHEMBL445804; GTPL5742; Netupitant(CID-6451149); C30H32F6N4O; CTK4G2598; DTXSID50183271; HMS3887E19; BCP08751; EX-A2747; 3924AH; BDBM50178574; MFCD25976831; s4654; ZINC11681563; AKOS027251056; ACN-055568; CCG-270121; CS-3337; DB09048; SB18973; NCGC00390569-01; AC-29232; AK186926; AS-10239; HY-16346; Ro 67-31898; SC-83957; FT-0699740; A14428; D05152; Q19598139; Netupitant; 290297-26-6; UNII-7732P08TIR; CHEMBL206253; CHEBI:85155
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| Formula |
C30H32F6N4O
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| Canonical SMILES |
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
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| InChI |
1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
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| InChIKey |
WAXQNWCZJDTGBU-UHFFFAOYSA-N
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| CAS Number |
CAS 290297-26-6
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| PubChem Compound ID | ||||||
| ChEBI ID |
CHEBI:85155
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| Target and Pathway | Top | |||||
|---|---|---|---|---|---|---|
| Target(s) | Substance-P receptor (TACR1) | Target Info | Antagonist | [1] | ||
| KEGG Pathway | Calcium signaling pathway | |||||
| Neuroactive ligand-receptor interaction | ||||||
| Measles | ||||||
| Panther Pathway | CCKR signaling map ST | |||||
| Reactome | G alpha (q) signalling events | |||||
| WikiPathways | SIDS Susceptibility Pathways | |||||
| Gastrin-CREB signalling pathway via PKC and MAPK | ||||||
| Spinal Cord Injury | ||||||
| Peptide GPCRs | ||||||
| GPCR ligand binding | ||||||
| GPCR downstream signaling | ||||||
| References | Top | |||||
|---|---|---|---|---|---|---|
| REF 1 | Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018 | |||||
| REF 2 | The prodrug approach in the era of drug design. Expert Opin Drug Deliv. 2019 Jan;16(1):1-5. | |||||
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