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CAS 1123889-87-1 XL-765,SAR245409 molecular structure lightbox
CAS RN: 1123889-87-1

XL-765,SAR245409

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  • Product code: starshine_CAS1123889-87-1
  • Purity/Analytical Methods: >99.0%
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1123889-87-1 / N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxy-4-methylbenzamide

PI3K-IN-1 | N-(4-(N-(3-((3,5-dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide | SAR245409 (XL765)

Standard CAS: 1123889-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1123889-87-1
Multi CAS
Yes
Molecular Formula
C31H29N5O6S
Molecular Weight
599.700000
Exact Mass
599.183855
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC
InChI
InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
InChIKey
HJSSPYJVWLTYHG-UHFFFAOYSA-N
Synonyms
PI3K-IN-1 N-(4-(N-(3-((3,5-dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide SAR245409 (XL765) MFCD18252649 XL-765,SAR245409

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.13
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
165.3
TPSA
140.77

LogP / Solubility

WLOGP
5.76
MLOGP
5.12
XLogP3
5.1
Consensus LogP
5.33
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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