![CAS 1246303-14-9 (1R,2R)-N-([S]-1-{4-[5-broMo-2-oxo-2,3-dihydro-1H-benzo(d)iMidazol-1-yl]piperidin-1-yl}propan-2-yl)-2-phenylcyclopropanecarboxaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1246303-14-9.gif)
CAS RN: 1246303-14-9
(1R,2R)-N-([S]-1-{4-[5-broMo-2-oxo-2,3-dihydro-1H-benzo(d)iMidazol-1-yl]piperidin-1-yl}propan-2-yl)-2-phenylcyclopropanecarboxaMide
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.20250603 | 1mg / 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1246303-14-9
- Purity/Analytical Methods: >99.0%
1246303-14-9 / trans-(1R,2R)-N-[(2S)-1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
Basic Information
CAS
1246303-14-9
Multi CAS
No
Molecular Formula
C25H29BrN4O2
Molecular Weight
497.400000
Exact Mass
496.147390
SMILES
C[C@@H](CN1CCC(CC1)N2C3=C(C=C(C=C3)Br)NC2=O)NC(=O)[C@@H]4C[C@H]4C5=CC=CC=C5
InChI
InChI=1S/C25H29BrN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20-,21+/m0/s1
InChIKey
JSVNNLRZCJAYTQ-ORYQWCPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
129.86
TPSA
70.13
LogP / Solubility
WLOGP
4.04
MLOGP
3.59
XLogP3
3.6
Consensus LogP
3.74
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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