![CAS 1354805-08-5 Bicyclo[2.2.1]heptane-1-carboxylic acid, 4-[2-[9-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-7H-pyrrolo[2,3-b:5,4-c’]dipyridin-7-yl]-2-oxoethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1354805-08-5.gif)
CAS RN: 1354805-08-5
Bicyclo[2.2.1]heptane-1-carboxylic acid, 4-[2-[9-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-7H-pyrrolo[2,3-b:5,4-c’]dipyridin-7-yl]-2-oxoethyl]-
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.20250214 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354805-08-5
- Purity/Analytical Methods: >99.0%
1354805-08-5 / 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
Basic Information
CAS
1354805-08-5
Multi CAS
No
Molecular Formula
C27H28FN3O3
Molecular Weight
461.500000
Exact Mass
461.211470
SMILES
C1CN(CC2=C1C3=C(N2CC4=CC=C(C=C4)F)N=CC=C3)C(=O)CC56CCC(C5)(CC6)C(=O)O
InChI
InChI=1S/C27H28FN3O3/c28-19-5-3-18(4-6-19)15-31-22-16-30(13-7-20(22)21-2-1-12-29-24(21)31)23(32)14-26-8-10-27(17-26,11-9-26)25(33)34/h1-6,12H,7-11,13-17H2,(H,33,34)
InChIKey
SGSFONPFVRRJLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
124.56
TPSA
75.43
LogP / Solubility
WLOGP
4.53
MLOGP
4.02
XLogP3
3.4
Consensus LogP
3.98
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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