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[ CAS No. 1123231-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1123231-07-1
Chemical Structure| 1123231-07-1
Structure of 1123231-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1123231-07-1 ]

CAS No. :1123231-07-1 MDL No. :MFCD20527803
Formula : C20H22N4 Boiling Point : -
Linear Structure Formula :- InChI Key :QHLITPHIARVDJI-UHFFFAOYSA-N
M.W : 318.42 Pubchem ID :25199517
Synonyms :
BML-WN110;Dkk1 Inhibitor;WAY-262611 dihydrochloride WAY 262611 dihydrochloride;WAY 262611 dihydrochloride;WAY262611 2HCl;Dickkopf-1 Inhibitor

Calculated chemistry of [ 1123231-07-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.94
TPSA : 55.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.24
Solubility : 0.0184 mg/ml ; 0.0000577 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0194 mg/ml ; 0.000061 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.37
Solubility : 0.000137 mg/ml ; 0.000000432 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.96

Safety of [ 1123231-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1123231-07-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1123231-07-1 ]
  • Downstream synthetic route of [ 1123231-07-1 ]

[ 1123231-07-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 488816-96-2 ]
  • [ 7144-05-0 ]
  • [ 1123231-07-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 22, p. 6962 - 6965
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