CAS RN: 2205903-73-5
Ticagrelor Related Compound 46
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250404 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2205903-73-5
- Purity/Analytical Methods: >99.0%
2205903-73-5 / (1S,2S,3R,5S)-3-[[6-chloro-5-[[3-[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Basic Information
CAS
2205903-73-5
Multi CAS
No
Molecular Formula
C28H42ClN9O8S2
Molecular Weight
732.300000
Exact Mass
731.228629
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)NC4=C(N=C(N=C4Cl)SCCC)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)OCCO
InChI
InChI=1S/C28H42ClN9O8S2/c1-3-9-47-27-32-23(29)17(24(33-27)30-13-11-15(45-7-5-39)21(43)19(13)41)31-25-18-26(35-28(34-25)48-10-4-2)38(37-36-18)14-12-16(46-8-6-40)22(44)20(14)42/h13-16,19-22,39-44H,3-12H2,1-2H3,(H,30,32,33)(H,31,34,35)/t13-,14-,15+,16+,19+,20+,21-,22-/m1/s1
InChIKey
IVARDGLKBWYTHY-NVHYRXEXSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
15
Fraction Csp3
0.71
Rotatable bonds
17
H-bond acceptors
19
H-bond donors
8
Molar refractivity
178.83
TPSA
246.17
LogP / Solubility
WLOGP
0.74
MLOGP
0.72
XLogP3
0.9
Consensus LogP
0.79
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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