![CAS 115104-28-4 (E)-3-[[[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-[[(3-DIMETHYLAMINO)-3-OXOPROPYL]THIO]METHYL]THIO]-PROPANOIC ACID, SODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115104-28-4.gif)
CAS RN: 115104-28-4
(E)-3-[[[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-[[(3-DIMETHYLAMINO)-3-OXOPROPYL]THIO]METHYL]THIO]-PROPANOIC ACID, SODIUM SALT
Product Availability
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS115104-28-4
- Purity/Analytical Methods: >99.0%
115104-28-4 / 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid | SCHEMBL2729252 | AXUZQJFHDNNPFG-UHFFFAOYSA-N
Basic Information
CAS
115104-28-4
Multi CAS
Yes
Molecular Formula
C26H27ClN2O3S2
Molecular Weight
515.100000
Exact Mass
514.115163
SMILES
CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
InChI
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
InChIKey
AXUZQJFHDNNPFG-UXBLZVDNSA-N
Synonyms
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SCHEMBL2729252
AXUZQJFHDNNPFG-UHFFFAOYSA-N
MK-679; L 668019;MK-0679;MK0679;L668019;L-668019
3-(((3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoic acid
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
145.34
TPSA
70.5
LogP / Solubility
WLOGP
6.48
MLOGP
5.74
XLogP3
5.3
Consensus LogP
5.84
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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