CAS RN: 1404559-17-6
Teneligliptin (2R,4R)-Isomer
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1404559-17-6
- Purity/Analytical Methods: >99.0%
1404559-17-6 / [(2R,4R)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
Basic Information
CAS
1404559-17-6
Multi CAS
No
Molecular Formula
C22H30N6OS
Molecular Weight
426.600000
Exact Mass
426.220181
SMILES
CC1=NN(C(=C1)N2CCN(CC2)[C@@H]3C[C@@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5
InChI
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m1/s1
InChIKey
WGRQANOPCQRCME-WOJBJXKFSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.32
TPSA
56.64
LogP / Solubility
WLOGP
1.57
MLOGP
1.41
XLogP3
2.4
Consensus LogP
1.79
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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