ROLAPITANT HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 57O5S1QSAQ
Parent Compound: ROLAPITANT

Structure
InChI Key GZQWMYVDLCUBQX-WVZIYJGPSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor antagonist DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Nausea 4 D009325 FDA
Sarcoma 2 D012509 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
23.94
Skin and subcutaneous tissue disorders
10.06
Gastrointestinal disorders
9.26
Vascular disorders
8.1
Investigations
8.02
Respiratory, thoracic and mediastinal disorders
7.41
Cardiac disorders
6.99
Nervous system disorders
5.2
Immune system disorders
3.95
Musculoskeletal and connective tissue disorders
2.74
Injury, poisoning and procedural complications
2.65
Infections and infestations
2.41

Cross References

Resources Reference
ChEBI 90911
ChEMBL CHEMBL3707330
EPA CompTox DTXSID70238570
FDA SRS 57O5S1QSAQ
PubChem 16203739
SureChEMBL SCHEMBL2173125
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