CAS RN: 174568-92-4
Glyoxalase I inhibitor (free base)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS174568-92-4
- Purity/Analytical Methods: >99.0%
174568-92-4 / ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
Basic Information
CAS
174568-92-4
Multi CAS
No
Molecular Formula
C21H29BrN4O8S
Molecular Weight
577.400000
Exact Mass
576.088950
SMILES
CCOC(=O)CNC(=O)[C@H](CSC(=O)N(C1=CC=C(C=C1)Br)O)NC(=O)CC[C@@H](C(=O)OCC)N
InChI
InChI=1S/C21H29BrN4O8S/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27)/t15-,16-/m0/s1
InChIKey
PYPKSBBTQSNXLR-HOTGVXAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
4
Molar refractivity
131.68
TPSA
177.36
LogP / Solubility
WLOGP
1.33
MLOGP
1.22
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 174575-06-5 1-IMidazolidinecarboxylic acid, 5-[[3-broMo-5-[(diethoxyphosphinyl)Methyl]phenyl]Methyl]-2-(1,1-diMethylethyl)-3-Methyl-4-oxo-, 1,1-diMethylethyl ester, (2S-trans)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/174575-06-5.gif)
