Home Cart 0 Sign in  

[ CAS No. 1316215-12-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1316215-12-9
Chemical Structure| 1316215-12-9
Structure of 1316215-12-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1316215-12-9 ]

Related Doc. of [ 1316215-12-9 ]

Alternatived Products of [ 1316215-12-9 ]

Product Details of [ 1316215-12-9 ]

CAS No. :1316215-12-9 MDL No. :MFCD28023593
Formula : C24H26ClN5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VLIUIBXPEDFJRF-UHFFFAOYSA-N
M.W : 467.95 Pubchem ID :53340426
Synonyms :
ACY241;HDAC-IN-2

Calculated chemistry of [ 1316215-12-9 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.25
Num. rotatable bonds : 13
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 127.29
TPSA : 107.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.62
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00679 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (Ali) : -6.01
Solubility : 0.000457 mg/ml ; 0.000000976 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.35
Solubility : 0.00000209 mg/ml ; 0.0000000045 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.27

Safety of [ 1316215-12-9 ]

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 [ 1316215-12-9 ]

* 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 [ 1316215-12-9 ]
  • Downstream synthetic route of [ 1316215-12-9 ]

[ 1316215-12-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 615-41-8 ]
  • [ 1316215-12-9 ]
Reference: [1] Patent: US2015/176076, 2015, A1, . Location in patent: Page/Page column
[2] Patent: US2016/339022, 2016, A1,
  • 2
  • [ 89793-12-4 ]
  • [ 1316215-12-9 ]
Reference: [1] Patent: US2016/355486, 2016, A1,
[2] Patent: US2016/355486, 2016, A1,
[3] Patent: WO2016/200919, 2016, A1,
[4] Patent: WO2016/200919, 2016, A1,
[5] Patent: US2018/36306, 2018, A1,
[6] Patent: WO2018/81556, 2018, A1,
[7] Patent: WO2018/81556, 2018, A1,
[8] Patent: WO2018/98168, 2018, A1,
[9] Patent: WO2018/98168, 2018, A1,
[10] Patent: WO2018/81585, 2018, A1,
[11] Patent: WO2018/81585, 2018, A1,
[12] Patent: WO2018/98348, 2018, A1,
[13] Patent: WO2018/98348, 2018, A1,
  • 3
  • [ 864172-93-0 ]
  • [ 1316215-12-9 ]
Reference: [1] Patent: US2016/355486, 2016, A1,
[2] Patent: WO2016/200919, 2016, A1,
[3] Patent: US2018/36306, 2018, A1,
[4] Patent: WO2018/81556, 2018, A1,
[5] Patent: WO2018/98168, 2018, A1,
[6] Patent: WO2018/81585, 2018, A1,
[7] Patent: WO2018/98348, 2018, A1,
  • 4
  • [ 62-53-3 ]
  • [ 1316215-12-9 ]
Reference: [1] Patent: US2016/355486, 2016, A1,
[2] Patent: WO2016/200919, 2016, A1,
[3] Patent: US2018/36306, 2018, A1,
[4] Patent: WO2018/81556, 2018, A1,
[5] Patent: WO2018/98168, 2018, A1,
[6] Patent: WO2018/81585, 2018, A1,
[7] Patent: WO2018/98348, 2018, A1,
  • 5
  • [ 95-51-2 ]
  • [ 1316215-12-9 ]
Reference: [1] Patent: US2016/355486, 2016, A1,
[2] Patent: WO2016/200919, 2016, A1,
[3] Patent: WO2018/81556, 2018, A1,
[4] Patent: WO2018/98168, 2018, A1,
[5] Patent: WO2018/81585, 2018, A1,
[6] Patent: WO2018/98348, 2018, A1,
Same Skeleton Products
Historical Records