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CAS 1619971-30-0 “Autotaxin inhibitor compound 1(Autotaxin-IN-1)” molecular structure lightbox
CAS RN: 1619971-30-0

“Autotaxin inhibitor compound 1(Autotaxin-IN-1)”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1619971-30-0
  • Purity/Analytical Methods: >99.0%
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1619971-30-0 / 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]ethanone

Standard CAS: 1619971-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1619971-30-0
Multi CAS
No
Molecular Formula
C21H23N7O2
Molecular Weight
405.500000
Exact Mass
405.191323
SMILES
C1C(CC2=CC=CC=C21)NC3=NC=C4CN(CC4=N3)C(=O)COCCC5=NNN=C5
InChI
InChI=1S/C21H23N7O2/c29-20(13-30-6-5-17-10-23-27-26-17)28-11-16-9-22-21(25-19(16)12-28)24-18-7-14-3-1-2-4-15(14)8-18/h1-4,9-10,18H,5-8,11-13H2,(H,22,24,25)(H,23,26,27)
InChIKey
ILOFWCAZDNILKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
108.45
TPSA
108.92

LogP / Solubility

WLOGP
1.28
MLOGP
1.15
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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