![CAS 1564286-55-0 (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1564286-55-0.gif)
CAS RN: 1564286-55-0
(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine
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15 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260406 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251110 | 100mg | Out of stock | Inquiry | ||
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| Batchno.20250410 | 2mg | In stock | Shanghai | Inquiry | |
| Batchno.20250402 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250102 | 5mg | In stock | Shanghai | Inquiry |
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| Batchno.20250723 | 100mg | Out of stock | Inquiry | ||
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| Batchno.20250602 | 5mg | In stock | Inquiry |
- Product code: starshine_CAS1564286-55-0
- Purity/Analytical Methods: >99.0%
1564286-55-0 / (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
Basic Information
CAS
1564286-55-0
Multi CAS
No
Molecular Formula
C26H32BrN5O6
Molecular Weight
590.500000
Exact Mass
589.153600
SMILES
CC(C)(C)C1=CC(=CC(=C1)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
InChI
InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1
InChIKey
YDHAGPCZRFQPOI-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
7
Molar refractivity
146.35
TPSA
172.38
LogP / Solubility
WLOGP
2.25
MLOGP
2.02
XLogP3
1.6
Consensus LogP
1.96
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.73
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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