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CAS 2156655-68-2 Autotaxin-IN-3 molecular structure lightbox
CAS RN: 2156655-68-2

Autotaxin-IN-3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250521 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2156655-68-2
  • Purity/Analytical Methods: >99.0%
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2156655-68-2 / 2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

Standard CAS: 2156655-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2156655-68-2
Multi CAS
No
Molecular Formula
C22H21N9O2
Molecular Weight
443.500000
Exact Mass
443.181821
SMILES
C1CN(CC2=NNN=C21)C(=O)CC3=NN=C(O3)C4=CN=C(N=C4)NC5CC6=CC=CC=C6C5
InChI
InChI=1S/C22H21N9O2/c32-20(31-6-5-17-18(12-31)27-30-26-17)9-19-28-29-21(33-19)15-10-23-22(24-11-15)25-16-7-13-3-1-2-4-14(13)8-16/h1-4,10-11,16H,5-9,12H2,(H,23,24,25)(H,26,27,30)
InChIKey
YJLUBHOZZTYQIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
115.79
TPSA
138.61

LogP / Solubility

WLOGP
1.35
MLOGP
1.22
XLogP3
0.8
Consensus LogP
1.12
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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