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CAS 1137359-47-7 ethyl 4-(((2R,3R,4S,5R,6S)-4,5-bis(benzo[d][1,3]dioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)carbonyl)benzoate molecular structure lightbox
CAS RN: 1137359-47-7

ethyl 4-(((2R,3R,4S,5R,6S)-4,5-bis(benzo[d][1,3]dioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)carbonyl)benzoate

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  • Product code: starshine_CAS1137359-47-7
  • Purity/Analytical Methods: >99.0%
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1137359-47-7 / ethyl 4-[[(2R,3R,4S,5R,6S)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxycarbonylamino]benzoate

BRD7552 | alpha-D-Glucopyranoside, methyl, 2,3-bis(N-1,3-benzodioxol-5-ylcarbamate) 4-[N-[4-(ethoxycarbonyl)phenyl]carbamate] | Ethyl 4-(((((2R,3R,4S,5R,6S)-4,5-bis((benzo[d][1,3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate

Standard CAS: 1137359-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1137359-47-7
Multi CAS
Yes
Molecular Formula
C33H33N3O15
Molecular Weight
711.600000
Exact Mass
711.191167
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)NC3=CC4=C(C=C3)OCO4)OC(=O)NC5=CC6=C(C=C5)OCO6)OC)CO
InChI
InChI=1S/C33H33N3O15/c1-3-43-29(38)17-4-6-18(7-5-17)34-31(39)49-26-25(14-37)48-30(42-2)28(51-33(41)36-20-9-11-22-24(13-20)47-16-45-22)27(26)50-32(40)35-19-8-10-21-23(12-19)46-15-44-21/h4-13,25-28,30,37H,3,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27+,28-,30+/m1/s1
InChIKey
AAOLIMLEFKWKOY-IXMSMLDRSA-N
Synonyms
BRD7552 alpha-D-Glucopyranoside, methyl, 2,3-bis(N-1,3-benzodioxol-5-ylcarbamate) 4-[N-[4-(ethoxycarbonyl)phenyl]carbamate] Ethyl 4-(((((2R,3R,4S,5R,6S)-4,5-bis((benzo[d][1,3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate BRD 7552 ethyl 4-[[(2R,3R,4S,5R,6S)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxycarbonylamino]benzoate

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
4
Molar refractivity
171.96
TPSA
216.9

LogP / Solubility

WLOGP
3.84
MLOGP
3.44
XLogP3
3.1
Consensus LogP
3.46
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
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)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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