CAS RN: 1714147-47-3
(3R,5S,E)-7-(4-(4-fluorophenyl)-2-((2-hydroxy-N,2-dimethylpropyl)sulfonamido)-6-isopropylpyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid
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.20250521 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1714147-47-3
- Purity/Analytical Methods: >99.0%
1714147-47-3 / calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
Basic Information
CAS
1714147-47-3
Multi CAS
No
Molecular Formula
C50H66CaF2N6O14S2
Molecular Weight
1117.300000
Exact Mass
1116.367240
SMILES
CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)CC(O)(C)C)C)C.CC(C1=NC(=NC(=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C2=CC=C(C=C2)F)N(S(=O)(=O)CC(O)(C)C)C)C.[Ca+2]
InChI
InChI=1S/2C25H34FN3O7S.Ca/c2*1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34;/h2*6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33);/q;;+2/p-2/b2*11-10+;/t2*18-,19-;/m11./s1
InChIKey
SMYOVFJEKJPZQC-YFPLZLEBSA-L
Computed Properties
Structural Parameters
Heavy atom count
75
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
24
H-bond acceptors
18
H-bond donors
6
Molar refractivity
276.34
TPSA
327.96
LogP / Solubility
WLOGP
2.04
MLOGP
1.9
XLogP3
2.04
Consensus LogP
1.99
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-10.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.49
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
No
Log Kp (skin permeation)
-8.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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