CAS RN: 1287585-40-3
N-acetyl lysyltyrosylcysteine amide(Myeloperoxidase inhibitor KYC)
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.20260130 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1287585-40-3
- Purity/Analytical Methods: >99.0%
1287585-40-3 / (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
Basic Information
CAS
1287585-40-3
Multi CAS
No
Molecular Formula
C20H31N5O5S
Molecular Weight
453.600000
Exact Mass
453.204590
SMILES
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C20H31N5O5S/c1-12(26)23-15(4-2-3-9-21)19(29)24-16(10-13-5-7-14(27)8-6-13)20(30)25-17(11-31)18(22)28/h5-8,15-17,27,31H,2-4,9-11,21H2,1H3,(H2,22,28)(H,23,26)(H,24,29)(H,25,30)/t15-,16-,17-/m0/s1
InChIKey
JTHKLTJLEVKKFW-ULQDDVLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
7
Molar refractivity
119.23
TPSA
176.64
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.89
XLogP3
-0.9
Consensus LogP
-0.95
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-6.23
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
4
Customers Also Viewed
-
-
-
4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrazole-3-carboxylic acid
- CAS RN: 1287670-05-6
- Product Code: starshine_CAS1287670-05-6
- Purity/Analytical method: >99.0%
-
4-Bromo-3-methyl-1H-pyrazole-5-carbaldehyde
- CAS RN: 1287752-82-2
- Product Code: SSC-035949
-
2-(1-Butyn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 1287752-88-8
- Product Code: SSC-035951
-
4-((tert-butoxycarbonyl(Methyl)aMino)Methyl)phenylboronic acid
- CAS RN: 1287753-35-8
- Product Code: SSC-035952
![CAS 1287670-05-6 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrazole-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1287670-05-6.gif)
