CAS RN: 2170695-14-2
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8 package records8 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250219 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260526 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260109 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260111 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250405 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250330 | 5mg | In stock | Shanghai, Shandong | Inquiry |
| Batchno.20260605 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2170695-14-2
- Purity/Analytical Methods: >99.0%
2170695-14-2 / (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2170695-14-2
Multi CAS
No
Molecular Formula
C55H68N8O13S2
Molecular Weight
1113.300000
Exact Mass
1112.434727
SMILES
CCCOC1=CC(=CC=C1)OC2=CC3=C(C=C2NS(=O)(=O)C4=CC=CC(=C4)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)N(C(=O)N3C)C
InChI
InChI=1S/C55H68N8O13S2/c1-8-20-75-40-12-10-13-41(28-40)76-47-30-45-44(61(6)54(69)62(45)7)29-43(47)60-78(70,71)42-14-9-11-38(26-42)51(66)56-19-21-72-22-23-73-24-25-74-33-48(65)59-50(55(3,4)5)53(68)63-32-39(64)27-46(63)52(67)57-31-36-15-17-37(18-16-36)49-35(2)58-34-77-49/h9-18,26,28-30,34,39,46,50,60,64H,8,19-25,27,31-33H2,1-7H3,(H,56,66)(H,57,67)(H,59,65)/t39-,46+,50-/m1/s1
InChIKey
QUQTXFIMYFMULC-OGOZKGDESA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
32
Fraction Csp3
0.42
Rotatable bonds
26
H-bond acceptors
17
H-bond donors
5
Molar refractivity
294.15
TPSA
259.98
LogP / Solubility
WLOGP
5.28
MLOGP
4.76
XLogP3
4.8
Consensus LogP
4.95
Log S (ESOL)
-8.66
Class (ESOL)
Insoluble
Log S (Ali)
-12.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.4
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)
-5.76
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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