CAS RN: 2244992-76-3
CHMFL-PI3KD-317
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2244992-76-3
- Purity/Analytical Methods: >99.0%
2244992-76-3 / (2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
Basic Information
CAS
2244992-76-3
Multi CAS
No
Molecular Formula
C21H24ClN5O3S2
Molecular Weight
494.000000
Exact Mass
493.100910
SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC2=C(N=CC(=C2)C3=C(N=C(S3)NC(=O)[C@H](C(C)C)N)C)Cl
InChI
InChI=1S/C21H24ClN5O3S2/c1-11(2)17(23)20(28)26-21-25-13(4)18(31-21)14-9-16(19(22)24-10-14)27-32(29,30)15-7-5-6-12(3)8-15/h5-11,17,27H,23H2,1-4H3,(H,25,26,28)/t17-/m0/s1
InChIKey
PIBKKQFQADCDAW-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.52
TPSA
127.07
LogP / Solubility
WLOGP
4.2
MLOGP
3.73
XLogP3
3.8
Consensus LogP
3.91
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
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
3
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![CAS 2245053-57-8 1-Propanone, 1-[5-[(2,3-dihydro-1,4-dioxino[2,3-b]pyridin-7-yl)sulfonyl]-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-hydroxy-2-phenyl-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2245053-57-8.gif)
