CAS RN: 188791-09-5
JTE-607 dihydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS188791-09-5
- Purity/Analytical Methods: >99.0%
188791-09-5 / ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate;dihydrochloride
Basic Information
CAS
188791-09-5
Multi CAS
No
Molecular Formula
C25H33Cl4N3O5
Molecular Weight
597.400000
Exact Mass
597.114482
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl
InChI
InChI=1S/C25H31Cl2N3O5.2ClH/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30;;/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32);2*1H/t20-;;/m0../s1
InChIKey
JUJAUEQJEWIWCQ-FJSYBICCSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
150.09
TPSA
91.34
LogP / Solubility
WLOGP
4.07
MLOGP
3.63
XLogP3
4.07
Consensus LogP
3.92
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
-
Ethyl 1-Boc-4-ethyl-4-piperidine carboxylate
- CAS RN: 188792-70-3
- Product Code: SSC-087894
-
-
3-AMINO-3-NAPHTHALEN-1-YL-PROPIONIC ACID METHYL ESTER
- CAS RN: 188812-33-1
- Product Code: SSC-087904
-
-
3-AMINO-3-(3,5-DICHLORO-PHENYL)-PROPIONIC ACID
- CAS RN: 188812-95-5
- Product Code: starshine_CAS188812-95-5
- Purity/Analytical method: >99.0%
