ROLAPITANT HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 57O5S1QSAQ
EPA CompTox DTXSID70238570
Parent Compound: ROLAPITANT

Structure

InChI Key GZQWMYVDLCUBQX-WVZIYJGPSA-N
Smiles C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O
InChI
InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29ClF6N2O3
Molecular Weight 554.96
AlogP 5.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 50.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST DailyMed

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Cross References

Resources Reference
ChEBI 90911
ChEMBL CHEMBL3707330
FDA SRS 57O5S1QSAQ
PubChem 16203739
SureChEMBL SCHEMBL2173125
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