CAS RN: 109826-27-9
CGS 9343B
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.20250523 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS109826-27-9
- Purity/Analytical Methods: >99.0%
109826-27-9 / (Z)-but-2-enedioic acid;3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CGS-9343B;KW 5617 | 1,3-Dihydro-1-[1-[(4-methyl-4H,6H-pyrrolo[1,2-a][4,1]- benzoxazepin-4-yl)methyl]-4-piperidinyl]-2H-benzimidazol-2-one maleate | SCHEMBL5317393
Basic Information
CAS
109826-27-9
Multi CAS
Yes
Molecular Formula
C30H32N4O6
Molecular Weight
544.600000
Exact Mass
544.232185
SMILES
CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C26H28N4O2.C4H4O4/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31;5-3(6)1-2-4(7)8/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
NGODOSILXOFQPH-BTJKTKAUSA-N
Synonyms
CGS-9343B;KW 5617
1,3-Dihydro-1-[1-[(4-methyl-4H,6H-pyrrolo[1,2-a][4,1]- benzoxazepin-4-yl)methyl]-4-piperidinyl]-2H-benzimidazol-2-one maleate
SCHEMBL5317393
NS00122072
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
149.59
TPSA
129.79
LogP / Solubility
WLOGP
3.91
MLOGP
3.49
XLogP3
3.91
Consensus LogP
3.77
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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