CAS RN: 1800025-30-2
MGAT2-IN-1
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1800025-30-2
- Purity/Analytical Methods: >99.0%
1800025-30-2 / N-(4-chloro-2,6-difluorophenyl)-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]-7-(2-oxopyrrolidin-1-yl)-2,3-dihydroindole-5-sulfonamide
Basic Information
CAS
1800025-30-2
Multi CAS
No
Molecular Formula
C27H21ClF5N7O3S
Molecular Weight
654.000000
Exact Mass
653.103527
SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=CN=C(N=C2)N3CCC4=C3C(=CC(=C4)S(=O)(=O)NC5=C(C=C(C=C5F)Cl)F)N6CCCC6=O
InChI
InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3
InChIKey
VSZRYLHBOKTNBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
23
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
150.15
TPSA
113.32
LogP / Solubility
WLOGP
5.45
MLOGP
4.85
XLogP3
3.9
Consensus LogP
4.73
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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