CAS RN: 1799974-69-8
KI696 isomer
Product Availability
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8 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250213 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251127 | 100mg | Out of stock | Inquiry | ||
| Batchno.20260301 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20260412 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250829 | 250mg | Out of stock | Inquiry | ||
| Batchno.20260120 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250222 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20260325 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1799974-69-8
- Purity/Analytical Methods: >99.0%
1799974-69-8 / (3R)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
Basic Information
CAS
1799974-69-8
Multi CAS
No
Molecular Formula
C28H30N4O6S
Molecular Weight
550.600000
Exact Mass
550.188606
SMILES
C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C
InChI
InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1
InChIKey
ZDNGJXBUEQNFBQ-XMSQKQJNSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
144.46
TPSA
123.85
LogP / Solubility
WLOGP
3.86
MLOGP
3.44
XLogP3
3.5
Consensus LogP
3.6
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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