CAS RN: 1269440-17-6
Encorafenib (LGX818)
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS1269440-17-6
- Purity/Analytical Methods: >99.0%
1269440-17-6 / methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
Basic Information
CAS
1269440-17-6
Multi CAS
No
Molecular Formula
C22H27ClFN7O4S
Molecular Weight
540.000000
Exact Mass
539.151779
SMILES
C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChIKey
CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
136
TPSA
140.13
LogP / Solubility
WLOGP
3.91
MLOGP
3.48
XLogP3
2.7
Consensus LogP
3.36
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H351 (66.7%): Suspected of causing cancer [Warning Carcinogenicity]
H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H361 (66.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H372 (66.7%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
H373 (33.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, and P501
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