![CAS 155405-81-5 N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-dimethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/155405-81-5.gif)
CAS RN: 155405-81-5
N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-dimethyl ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS155405-81-5
- Purity/Analytical Methods: >99.0%
155405-81-5 / dimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
Basic Information
CAS
155405-81-5
Multi CAS
No
Molecular Formula
C22H25N5O6
Molecular Weight
455.500000
Exact Mass
455.180484
SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C22H25N5O6/c1-32-16(28)10-9-15(21(31)33-2)25-19(29)13-6-3-12(4-7-13)5-8-14-11-24-18-17(14)20(30)27-22(23)26-18/h3-4,6-7,11,15H,5,8-10H2,1-2H3,(H,25,29)(H4,23,24,26,27,30)/t15-/m0/s1
InChIKey
WWYZIXUUERDREV-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
4
Molar refractivity
119.5
TPSA
169.26
LogP / Solubility
WLOGP
0.84
MLOGP
0.77
XLogP3
0.9
Consensus LogP
0.84
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 155425-87-9 3-(4-ETHOXYPHENYL)SPIRO[1,3-THIAZOLIDINE-2,3′-INDOLINE]-4,7-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7263051.gif)
