CAS RN: 2113650-05-6
BMS-1166 HCl
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.20251223 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2113650-05-6
- Purity/Analytical Methods: >99.0%
2113650-05-6 / (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
Basic Information
CAS
2113650-05-6
Multi CAS
No
Molecular Formula
C36H34Cl2N2O7
Molecular Weight
677.600000
Exact Mass
676.174307
SMILES
CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6C[C@@H](C[C@@H]6C(=O)O)O)Cl.Cl
InChI
InChI=1S/C36H33ClN2O7.ClH/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42;/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42);1H/t28-,31-;/m1./s1
InChIKey
HYWQPFPFYSOTHD-UVFMYQNSSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
178.58
TPSA
121.48
LogP / Solubility
WLOGP
6.56
MLOGP
5.83
XLogP3
6.56
Consensus LogP
6.32
Log S (ESOL)
-7.89
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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