CAS RN: 2296729-00-3
Sotorasib
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2296729-00-3
- Purity/Analytical Methods: >99.0%
2296729-00-3 / 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
Basic Information
CAS
2296729-00-3
Multi CAS
No
Molecular Formula
C30H30F2N6O3
Molecular Weight
560.600000
Exact Mass
560.234745
SMILES
C[C@H]1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C
InChI
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
InChIKey
NXQKSXLFSAEQCZ-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
152.36
TPSA
104.45
LogP / Solubility
WLOGP
4.48
MLOGP
3.99
XLogP3
4
Consensus LogP
4.16
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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