CAS RN: 1783256-96-1
ACT-678689
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7 package records4 with current stock2 grade groups
- Product code: starshine_CAS1783256-96-1
- Purity/Analytical Methods: >99.0%
1783256-96-1 / N-[6-chloro-5-[2-[(12S)-12-(2-fluoro-4-methylphenyl)-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-oxoethoxy]-2-pyridinyl]methanesulfonamide
Basic Information
CAS
1783256-96-1
Multi CAS
No
Molecular Formula
C23H22ClFN6O4S2
Molecular Weight
565.000000
Exact Mass
564.081651
SMILES
CC1=CC(=C(C=C1)[C@H]2C3=C(CCN2C(=O)COC4=C(N=C(C=C4)NS(=O)(=O)C)Cl)N=C5N3N=C(S5)C)F
InChI
InChI=1S/C23H22ClFN6O4S2/c1-12-4-5-14(15(25)10-12)20-21-16(26-23-31(21)28-13(2)36-23)8-9-30(20)19(32)11-35-17-6-7-18(27-22(17)24)29-37(3,33)34/h4-7,10,20H,8-9,11H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKey
XGWSHBGTWKYXMM-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
137.21
TPSA
118.79
LogP / Solubility
WLOGP
3.52
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.45
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-3.67
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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