CAS RN: 2138498-18-5
diABZI STING agonist-1 Tautomerism
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260430 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2138498-18-5
- Purity/Analytical Methods: >99.0%
2138498-18-5 / 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
Basic Information
CAS
2138498-18-5
Multi CAS
No
Molecular Formula
C42H51N13O7
Molecular Weight
849.900000
Exact Mass
849.403441
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCN6CCOCC6)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)C(=CC(=C3)C(=O)N)OC
InChI
InChI=1S/C42H51N13O7/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+
InChIKey
JGLMVXWAHNTPRF-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
28
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
4
Molar refractivity
230.75
TPSA
246.59
LogP / Solubility
WLOGP
3.5
MLOGP
3.16
XLogP3
1.9
Consensus LogP
2.85
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.25
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)
-5.42
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
6
Customers Also Viewed
-
CDK4/6-IN-4
- CAS RN: 2138499-06-4
- Product Code: starshine_CAS2138499-06-4
- Purity/Analytical method: >99.0%
-
3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl) -6-methylpyridine-3,5-dicarboxylate fumarate
- CAS RN: 2138811-33-1
- Product Code: SSC-102546
-
-
Ethanone, 1-[3-bromo-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]-
- CAS RN: 2138863-82-6
- Product Code: SSC-102549
-
-
THAL-SNS-032
- CAS RN: 2139287-33-3
- Product Code: starshine_CAS2139287-33-3
- Purity/Analytical method: >99.0%
![CAS 2138863-82-6 Ethanone, 1-[3-bromo-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2138863-82-6.png)
