CABOTEGRAVIR

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J05AJ04
UNII: HMH0132Z1Q

Structure
InChI Key WCWSTNLSLKSJPK-LKFCYVNXSA-N
Smile C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17F2N3O5
Molecular Weight 405.36
AlogP 0.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 integrase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 0.22-1800 - - -
Enzyme Transferase
- - - - 9.954-13.27
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -4.95-26.03

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 4 D015658 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 1051375-10-0
ChEBI 172944
ChEMBL CHEMBL2403238
DrugBank DB11751
DrugCentral 5440
EPA CompTox DTXSID50146982
FDA SRS HMH0132Z1Q
PubChem 54713659
SureChEMBL SCHEMBL82803
ZINC ZINC000096927633
CONTENTS