CAS RN: 1710630-11-7
MGAT2-IN-2
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1710630-11-7
- Purity/Analytical Methods: >99.0%
1710630-11-7 / 5-[(2,4-difluorophenyl)sulfamoyl]-7-(2-oxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
Basic Information
CAS
1710630-11-7
Multi CAS
No
Molecular Formula
C26H21F5N4O4S
Molecular Weight
580.500000
Exact Mass
580.120367
SMILES
C1CC(=O)N(C1)C2=CC(=CC3=C2N(CC3)C(=O)NC4=CC=C(C=C4)C(F)(F)F)S(=O)(=O)NC5=C(C=C(C=C5)F)F
InChI
InChI=1S/C26H21F5N4O4S/c27-17-5-8-21(20(28)13-17)33-40(38,39)19-12-15-9-11-35(24(15)22(14-19)34-10-1-2-23(34)36)25(37)32-18-6-3-16(4-7-18)26(29,30)31/h3-8,12-14,33H,1-2,9-11H2,(H,32,37)
InChIKey
RGDHGNPUKLLPLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
136.71
TPSA
98.82
LogP / Solubility
WLOGP
5.51
MLOGP
4.89
XLogP3
3.7
Consensus LogP
4.7
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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