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CAS 1217486-61-7 Alpelisib (BYL719) molecular structure lightbox
CAS RN: 1217486-61-7

Alpelisib (BYL719)

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  • Product code: starshine_CAS1217486-61-7
  • Purity/Analytical Methods: >99.0%
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1217486-61-7 / (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

Standard CAS: 1217486-61-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217486-61-7
Multi CAS
No
Molecular Formula
C19H22F3N5O2S
Molecular Weight
441.500000
Exact Mass
441.144631
SMILES
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
InChI
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
InChIKey
STUWGJZDJHPWGZ-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
107.1
TPSA
101.21

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.2
Consensus LogP
3.48
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H360 (25%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360D (25%): May damage the unborn child [Danger Reproductive toxicity] H372 (25%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H373 (25%): 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, P302+P352, P318, P319, P321, P332+P317, P362+P364, P391, P405, and P501

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