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CAS 739366-20-2 Anagliptin molecular structure lightbox
CAS RN: 739366-20-2

Anagliptin

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  • Product code: starshine_CAS739366-20-2
  • Purity/Analytical Methods: >99.0%
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739366-20-2 / N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

Standard CAS: 739366-20-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
739366-20-2
Multi CAS
Yes
Molecular Formula
C19H25N7O2
Molecular Weight
383.400000
Exact Mass
383.206973
InChI
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
InChIKey
LDXYBEHACFJIEL-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
102.49
TPSA
115.42

LogP / Solubility

WLOGP
0.65
MLOGP
0.59
Consensus LogP
0.41
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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