General Information of Drug (ID: DMWH4CY)

Drug Name
HE-2000
Synonyms Immunitin; Inactivin; Bromoepiandrosterone, Hollis-Eden; DHEA analogs, Hollis-Eden; Dehydroepiandrosterone, Hollis-Eden
Indication
Disease Entry ICD 11 Status REF
Cystic fibrosis CA25 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.3
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H29BrO2
IUPAC Name
(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C)O
InChI
InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1
InChIKey
CWVMWSZEMZOUPC-JUAXIXHSSA-N
Cross-matching ID
PubChem CID
71613
CAS Number
28507-02-0
DrugBank ID
DB05107
TTD ID
D0F7WQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor (AR) TTS64P2 ANDR_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cystic fibrosis
ICD Disease Classification CA25
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Androgen receptor (AR) DTT AR 2.13E-01 -0.07 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010830)
2 Dehydroepiandrosterone upregulates neural androgen receptor level and transcriptional activity. J Neurobiol. 2003 Nov;57(2):163-71.