CAS RN: 1391076-61-1
MPMKMQHJHDHPBE-RUZDIDTESA-N
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250626 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250820 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250220 | 1mg | In stock | Shanghai, Guangdong | Inquiry | |
| Batchno.20260116 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250104 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20251031 | 5mg | In stock | Shanghai | Inquiry | |
| Batchno.20250311 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391076-61-1
- Purity/Analytical Methods: >99.0%
1391076-61-1 / 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid
Basic Information
CAS
1391076-61-1
Multi CAS
No
Molecular Formula
C25H25ClN2O4S
Molecular Weight
485.000000
Exact Mass
484.122356
SMILES
C[C@@]1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1
InChIKey
MPMKMQHJHDHPBE-RUZDIDTESA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
129.62
TPSA
77.92
LogP / Solubility
WLOGP
5.05
MLOGP
4.48
XLogP3
4.3
Consensus LogP
4.61
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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