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CAS 1229453-99-9 Acrizanib molecular structure lightbox
CAS RN: 1229453-99-9

Acrizanib

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1229453-99-9
  • Purity/Analytical Methods: >99.0%
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1229453-99-9 / 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide

Standard CAS: 1229453-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229453-99-9
Multi CAS
No
Molecular Formula
C20H18F3N7O2
Molecular Weight
445.400000
Exact Mass
445.147407
SMILES
CNCC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(C=C3)C(=O)NC4=NN(C(=C4)C(F)(F)F)C
InChI
InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)
InChIKey
XPIHPLVWOUDMPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
109.43
TPSA
98.89

LogP / Solubility

WLOGP
3.78
MLOGP
3.35
XLogP3
2.4
Consensus LogP
3.18
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76

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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