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[ CAS No. 915087-33-1 ] {[proInfo.proName]}

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Chemical Structure| 915087-33-1
Chemical Structure| 915087-33-1
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Product Citations

Product Citations

Hwang, Dong-Jin ; He, Yali ; Ponnusamy, Suriyan , et al. DOI: PubMed ID:

Abstract: A major challenge for new drug discovery in the area of androgen receptor (AR) antagonists lies in predicting the druggable properties that will enable small mols. to retain their potency and stability during further studies in vitro and in vivo. Indole (compound 8) is a first-in-class AR antagonist with very high potency (IC50 = 0.085 μM) but is metabolically unstable. During the metabolic studies described herein, we synthesized new small mols. that exhibit significantly improved stability while retaining potent antagonistic activity for an AR. This structure-activity relationship (SAR) study of more than 50 compounds classified with three classes (Class I, II, and III) and discovered two compounds (32c and 35i) that are potent AR antagonists (e.g., IC50 = 0.021 μM, T1/2 = 120 min for compound 35i). The new antagonists exhibited improved in vivo pharmacokinetics (PK) with high efficacy antiandrogen activity in Hershberger and antiandrogen Enz-Res tumor xenograft models that overexpress AR (LNCaP-AR).

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Product Details of [ 915087-33-1 ]

CAS No. :915087-33-1 MDL No. :MFCD14155804
Formula : C21H16F4N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WXCXUHSOUPDCQV-UHFFFAOYSA-N
M.W : 464.44 Pubchem ID :15951529
Synonyms :
MDV3100
Chemical Name :4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide

Calculated chemistry of [ 915087-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 118.45
TPSA : 108.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 4.8
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 3.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00532 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble
Log S (Ali) : -5.58
Solubility : 0.00123 mg/ml ; 0.00000265 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.66
Solubility : 0.000101 mg/ml ; 0.000000218 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.17

Safety of [ 915087-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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Technical Information

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