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CAS 183721-15-5 MRS 1220 molecular structure lightbox
CAS RN: 183721-15-5

MRS 1220

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS183721-15-5
  • Purity/Analytical Methods: >99.0%
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183721-15-5 / N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide

Standard CAS: 183721-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183721-15-5
Multi CAS
No
Molecular Formula
C21H14ClN5O2
Molecular Weight
403.800000
Exact Mass
403.083602
SMILES
C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
InChI
InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
InChIKey
TWWFAXQOKNBUCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
109.78
TPSA
85.32

LogP / Solubility

WLOGP
4.37
MLOGP
3.87
XLogP3
3.9
Consensus LogP
4.05
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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