![CAS 1414889-04-5 N-[(1S,2S)-2-(diMethylaMino)-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1414889-04-5.gif)
CAS RN: 1414889-04-5
N-[(1S,2S)-2-(diMethylaMino)-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)- Thiourea
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1414889-04-5
- Purity/Analytical Methods: >99.0%
1414889-04-5 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
Basic Information
CAS
1414889-04-5
Multi CAS
No
Molecular Formula
C31H39N3O9S
Molecular Weight
629.700000
Exact Mass
629.240701
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H39N3O9S/c1-18(35)39-17-24-27(40-19(2)36)28(41-20(3)37)29(42-21(4)38)30(43-24)33-31(44)32-25(22-13-9-7-10-14-22)26(34(5)6)23-15-11-8-12-16-23/h7-16,24-30H,17H2,1-6H3,(H2,32,33,44)/t24-,25+,26+,27-,28+,29-,30-/m1/s1
InChIKey
MQXPBYRFIRMIOX-MGBQRRGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
2
Molar refractivity
162.88
TPSA
141.73
LogP / Solubility
WLOGP
2.58
MLOGP
2.32
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
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)
-4.73
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
7.5
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