![CAS 455264-30-9 (S)-ethyl 3-(4-(2,7-naphthyridin-1-ylaMino)phenyl)-2-(2-broMo-3-oxospiro[3.5]non-1-en-1-ylaMino)propanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/455264-30-9.gif)
CAS RN: 455264-30-9
(S)-ethyl 3-(4-(2,7-naphthyridin-1-ylaMino)phenyl)-2-(2-broMo-3-oxospiro[3.5]non-1-en-1-ylaMino)propanoate
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.20251215 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS455264-30-9
- Purity/Analytical Methods: >99.0%
455264-30-9 / ethyl 2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
Basic Information
CAS
455264-30-9
Multi CAS
Yes
Molecular Formula
BC28H29O3Rn4
Molecular Weight
549.500000
Exact Mass
548.142300
InChI
InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1
InChIKey
QCYAXXZCQKMTMO-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
143
TPSA
93.21
LogP / Solubility
WLOGP
5.58
MLOGP
4.95
XLogP3
6.1
Consensus LogP
5.54
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6.5
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