CAS RN: 122665-73-0
CMDA
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.20250709 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS122665-73-0
- Purity/Analytical Methods: >99.0%
122665-73-0 / (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioic acid
Basic Information
CAS
122665-73-0
Multi CAS
No
Molecular Formula
C17H23ClN2O8S
Molecular Weight
450.900000
Exact Mass
450.086365
SMILES
CS(=O)(=O)OCCN(CCCl)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey
QVWYCTGTGHDWFQ-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
3
Molar refractivity
105.93
TPSA
150.31
LogP / Solubility
WLOGP
0.76
MLOGP
0.7
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.78
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)
-4.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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