Details of the Drug

General Information of Drug (ID: DM1HMJ5)

Drug Name
PROSTRATIN
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 390.5
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H30O6
IUPAC Name
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
Canonical SMILES
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C
InChI
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
InChIKey
BOJKFRKNLSCGHY-HXGSDTCMSA-N
Cross-matching ID
PubChem CID
454217
ChEBI ID
CHEBI:69818
CAS Number
60857-08-1
TTD ID
D04JNZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PKC-delta messenger RNA (PRKCD mRNA) TT7A1BO KPCD_HUMAN Inhibitor [1]
PKC-epsilon messenger RNA (PRKCE mRNA) TT57MT2 KPCE_HUMAN Inhibitor [1]
PKC-eta messenger RNA (PRKCH mRNA) TTONI0R KPCL_HUMAN Inhibitor [1]
PKC-theta messenger RNA (PRKCQ mRNA) TT1MS7X KPCT_HUMAN Inhibitor [1]
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
Protein kinase C beta (PRKCB) TTYPXQF KPCB_HUMAN Inhibitor [1]
Protein kinase C delta (PRKCD) TT9WJ8U KPCD_HUMAN Inhibitor [1]
Protein kinase C gamma (PRKCG) TTRFOXJ KPCG_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Early activation antigen CD69 (CD69) OTGJHSVP CD69_HUMAN Gene/Protein Processing [2]
Interleukin-2 receptor subunit alpha (IL2RA) OT0MWCHG IL2RA_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Human immunodeficiency virus infection
ICD Disease Classification 1C62
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Protein kinase C gamma (PRKCG) DTT PRKCG 5.25E-10 -0.07 -0.35
Protein kinase C delta (PRKCD) DTT PRKCD 1.25E-22 0.59 0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A nonpromoting phorbol from the samoan medicinal plant Homalanthus nutans inhibits cell killing by HIV-1. J Med Chem. 1992 May 29;35(11):1978-86.
2 The BET inhibitor OTX015 reactivates latent HIV-1 through P-TEFb. Sci Rep. 2016 Apr 12;6:24100. doi: 10.1038/srep24100.