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Compound InformationSONAR Target prediction
Name:

Hydroxyprogesterone Caproate

Unique Identifier:LAT001F09
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C27H40O4
Molecular Weight:388.286 g/mol
X log p:0.915  (online calculus)
Lipinksi Failures0
TPSA60.44
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:7
Canonical Smiles:CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(C)=O
Generic_name:Desoxycorticosterone Pivalate
Chemical_iupac_name:[2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopent
a[a]phenanthren-17-yl)-2-oxo-ethyl]2,2-dimethylpropanoate
Drug_type:Approved Drug
Pharmgkb_id:PA449245
Drugbank_id:APRD00709
H2o_solubility:Insoluble
Logp:5.544
Cas_registry_number:808-48-0
Drug_category:Diuretics; Anti-Addison Agents; ATC:H02A
Indication:For treatment of adrenocortical insufficiency especially in multiple sclerosis,
congenital cerebral palsy, polyarteritis nodosa, and rheumatoid arthritis.
Pharmacology:Used to treat adrenocortical insufficiency, desoxycorticosterone pivalate is a
mineralocorticoid hormone and an analogue of desoxycorticosterone. It primarily acts
on the metabolism of sodium, potassium and water. When the drug is given, there is
decreased excretion of sodium accompanied by increased excretion of potassium; the
concentration of sodium in the blood is thereby increased whereas that of potassium
is decreased. There is a concomitant increase in the volume of blood and
extracellular fluids, with a fall in hematocrit. It increases the rate of renal
tubular absorption of sodium.
Mechanism_of_action:Desoxycorticosterone Pivalate binds to the mineralocorticoid receptor.
Mineralocorticoids are a family of steroids, secreted by the adrenal cortex,
necessary for the regulation of a number of metabolic processes including
electrolyte regulation. Desoxycorticosterone pivalate exerts its effect through its
interaction with the mineralocorticoid receptor (MR), whereby it reacts with the
receptor proteins to form a steroid-receptor complex. This complex moves into the
nucleus, where it binds to chromatin which results in genetic transcription of
cellular DNA to messenger RNA. The steroid hormones appear to induce transcription
and synthesis of specific proteins, which produce the physiological effects seen
after administration.
Organisms_affected:Humans and other mammals

Found: 5 nonactive as graph: single | with analogs << Back 1 2 3 4 5
Species: 4932
Condition: wt24h
Replicates: 2
Raw OD Value: r im 0.8153±0.00678822
Normalized OD Score: sc h 1.0038±0.00940655
Z-Score: 0.4007±0.254601
p-Value: 0.6934
Z-Factor: -14.72
Fitness Defect: 0.3661
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:1|F9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.50 Celcius
Date:2007-02-28 YYYY-MM-DD
Plate CH Control (+):0.039599999999999996±0.00150
Plate DMSO Control (-):0.79905±0.01174
Plate Z-Factor:0.9475
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DBLink | Rows returned: 412 3 4 5 6 7 Next >> 
3471 (17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)
hexanoate
3653 (17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)
hexanoate
12419 [(9S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanth
ren-17-yl] hexanoate
13126 [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-
ethyl] 2,2-dimethylpropanoate
62997 [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cycl
openta[a]phenanthren-17-yl] hexanoate
94296 [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta
[a]phenanthren-17-yl] heptanoate

internal high similarity DBLink | Rows returned: 1
SPE01500343 1.0000

active | Cluster 13537 | Additional Members: 14 | Rows returned: 4
SPE01500343 0.421052631578947
LOPAC 00859 0.375
SPE01503221 0.353846153846154
SPE01701060 0

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