Details of the Drug

General Information of Drug (ID: DMTPQ84)

Drug Name
(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
Synonyms
Corticosterone; CORTICOSTERONE; 50-22-6; 17-Deoxycortisol; Reichstein's substance H; Kendall's compound B; Corticosteron; 11beta,21-Dihydroxyprogesterone; Compound B; Reichstein's B; 11-Hydroxycorticoaldosterone; (11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 4-Pregnene-11beta,21-diol-3,20-dione; 11,21-Dihydroxyprogesterone; 11Beta,21-dihydroxypregn-4-ene-3,20-dione; 11,12-Dihydroxyprogesterone; UNII-W980KJ009P; CCRIS 6753; 11-beta,21-Dihydroxypregn-3,20-dione; CHEBI:16827; NSC9705; corticosterone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.5
Topological Polar Surface Area (xlogp) 1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H30O4
IUPAC Name
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
InChI
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Cross-matching ID
PubChem CID
5753
ChEBI ID
CHEBI:16827
CAS Number
50-22-6
DrugBank ID
DB04652
TTD ID
D03TNT
VARIDT ID
DR00499
INTEDE ID
DR0382

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_HUMAN Inhibitor [2]
Glucocorticoid receptor messenger RNA (GCR mRNA) TTOZRK6 GCR_HUMAN Agonist [3]
Mineralocorticoid receptor (MR) TT26PHO MCR_HUMAN Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [4]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glucocorticoid receptor messenger RNA (GCR mRNA) DTT NR3C1 3.19E-02 0.54 1.67
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DTT HSD11B1 2.03E-01 -0.01 -0.08
Mineralocorticoid receptor (MR) DTT NR3C2 7.31E-01 -5.31E-04 -1.53E-03
P-glycoprotein 1 (ABCB1) DTP P-GP 2.30E-01 3.06E-01 7.43E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 2.76E-01 -4.64E-01 -9.16E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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