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CAS 1134635-03-2 GalNAcβ(1-3)Galα(1-4)Galβ(1-4)Glc-β-pNP molecular structure lightbox
CAS RN: 1134635-03-2

GalNAcβ(1-3)Galα(1-4)Galβ(1-4)Glc-β-pNP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 5mg Out of stock 8-10 business days Inquiry
  • Product code: ICTG0354
  • Purity/Analytical Methods: >88.0%(HPLC)
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1134635-03-2 / N-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6S)-6-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

DTXSID40693692 | 4-Nitrophenyl 2-acetamido-2-deoxy-alpha-L-allopyranosyl-(1->3)-beta-L-allopyranosyl-(1->4)-alpha-L-allopyranosyl-(1->4)-alpha-L-gulopyranoside | RefChem:1071297

Standard CAS: 1134635-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1134635-03-2
Multi CAS
Yes
Molecular Formula
C32H48N2O23
Molecular Weight
828.700000
Exact Mass
828.264786
SMILES
CC(=O)N[C@H]1[C@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@H]([C@H]3O)O)O[C@@H]4[C@@H](O[C@H]([C@H]([C@H]4O)O)OC5=CC=C(C=C5)[N+](=O)[O-])CO)CO)CO)O)CO)O)O
InChI
InChI=1S/C32H48N2O23/c1-10(39)33-17-20(42)18(40)13(6-35)51-29(17)57-28-19(41)14(7-36)52-32(25(28)47)56-27-16(9-38)54-31(24(46)22(27)44)55-26-15(8-37)53-30(23(45)21(26)43)50-12-4-2-11(3-5-12)34(48)49/h2-5,13-32,35-38,40-47H,6-9H2,1H3,(H,33,39)/t13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+/m0/s1
InChIKey
AUMWVXPGKMCSQE-CUWUVIFCSA-N
Synonyms
DTXSID40693692 4-Nitrophenyl 2-acetamido-2-deoxy-alpha-L-allopyranosyl-(1->3)-beta-L-allopyranosyl-(1->4)-alpha-L-allopyranosyl-(1->4)-alpha-L-gulopyranoside RefChem:1071297 DTXCID80644441 GalNAc beta(1-3)Gal alpha(1-4)Gal beta(1-4)Glc-beta-pNP

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
6
Fraction Csp3
0.78
Rotatable bonds
14
H-bond acceptors
23
H-bond donors
13
Molar refractivity
176.99
TPSA
388.84

LogP / Solubility

WLOGP
-7.61
MLOGP
-6.62
XLogP3
-6.3
Consensus LogP
-6.84
Log S (ESOL)
0.66
Class (ESOL)
Highly soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.18

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
10

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