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CAS 1103519-18-1 Cy2-DiSE(DiSO3) molecular structure lightbox
CAS RN: 1103519-18-1

Cy2-DiSE(DiSO3)

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  • Product code: starshine_CAS1103519-18-1
  • Purity/Analytical Methods: >99.0%
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1103519-18-1 / (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole-6-sulfonate

CY2-DISE(DISO3) | (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole-6-sulfonate | 3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-2-(3-(3-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-6-sulfobenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium-6-sulfonate

Standard CAS: 1103519-18-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1103519-18-1
Multi CAS
Yes
Molecular Formula
C37H38N4O16S2
Molecular Weight
858.800000
Exact Mass
858.172423
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCN\2C3=C(C=C(C=C3)S(=O)(=O)[O-])O/C2=C/C=C/C4=[N+](C5=C(O4)C=C(C=C5)S(=O)(=O)O)CCCCCC(=O)ON6C(=O)CCC6=O
InChI
InChI=1S/C37H38N4O16S2/c42-30-16-17-31(43)40(30)56-36(46)10-3-1-5-20-38-26-14-12-24(58(48,49)50)22-28(26)54-34(38)8-7-9-35-39(27-15-13-25(59(51,52)53)23-29(27)55-35)21-6-2-4-11-37(47)57-41-32(44)18-19-33(41)45/h7-9,12-15,22-23H,1-6,10-11,16-21H2,(H-,48,49,50,51,52,53)
InChIKey
DTPZTINSXUUQMI-UHFFFAOYSA-N
Synonyms
CY2-DISE(DISO3) (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole-6-sulfonate 3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-2-(3-(3-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-6-sulfobenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium-6-sulfonate

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
1
Molar refractivity
197.01
TPSA
268.42

LogP / Solubility

WLOGP
2.96
MLOGP
2.68
XLogP3
1.9
Consensus LogP
2.51
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-5.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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