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CAS 1421852-79-0 N-[(8α,9R)-6′-Methoxycinchonan-9-yl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure lightbox
CAS RN: 1421852-79-0

N-[(8α,9R)-6′-Methoxycinchonan-9-yl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1421852-79-0
  • Purity/Analytical Methods: >99.0%
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1421852-79-0 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioylamino]oxan-2-yl]methyl acetate

Standard CAS: 1421852-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421852-79-0
Multi CAS
No
Molecular Formula
C35H44N4O10S
Molecular Weight
712.800000
Exact Mass
712.277815
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@@H]([C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)C4=C5C=C(C=CC5=NC=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H44N4O10S/c1-7-22-16-39-13-11-23(22)14-28(39)30(25-10-12-36-27-9-8-24(44-6)15-26(25)27)37-35(50)38-34-33(48-21(5)43)32(47-20(4)42)31(46-19(3)41)29(49-34)17-45-18(2)40/h7-10,12,15,22-23,28-34H,1,11,13-14,16-17H2,2-6H3,(H2,37,38,50)/t22-,23-,28-,29+,30+,31+,32-,33+,34+/m0/s1
InChIKey
MSUIGQCAMSHQNO-GWOFQAFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
10
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
2
Molar refractivity
183.63
TPSA
163.85

LogP / Solubility

WLOGP
2.73
MLOGP
2.46
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.88
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)
-5.13

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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