CAS RN: 1356020-03-5
IBBLRJGOOANPTQ-GOMJJGCLSA-N
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.20250821 | 1mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1356020-03-5
- Purity/Analytical Methods: >99.0%
1356020-03-5 / (3S)-2-[2-[[(2R)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
Basic Information
CAS
1356020-03-5
Multi CAS
No
Molecular Formula
C25H31ClN2O5
Molecular Weight
480.000000
Exact Mass
479.223534
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@H](C(=O)OCC)NC(C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)[2H])[2H].Cl
InChI
InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17?,21-,22+;/m1./s1/i4D,5D,6D,9D,10D;
InChIKey
IBBLRJGOOANPTQ-MONXTQHDSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.15
TPSA
95.94
LogP / Solubility
WLOGP
2.99
MLOGP
2.66
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1356086-98-0 tert-Butyl 3-ethyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1356086-98-0.gif)
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