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CAS 355406-76-7 N-[3-(benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide molecular structure lightbox
CAS RN: 355406-76-7

N-[3-(benzylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250421 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS355406-76-7
  • Purity/Analytical Methods: >99.0%
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355406-76-7 / N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

Standard CAS: 355406-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
355406-76-7
Multi CAS
No
Molecular Formula
C26FH21N2O3
Molecular Weight
428.500000
Exact Mass
428.153621
InChI
InChI=1S/C26H21FN2O3/c1-17(30)29(16-19-11-13-20(27)14-12-19)24-23(28-15-18-7-3-2-4-8-18)25(31)21-9-5-6-10-22(21)26(24)32/h2-14,28H,15-16H2,1H3
InChIKey
COATXBHZYVUJQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.03
TPSA
66.48

LogP / Solubility

WLOGP
4.25
MLOGP
3.77
XLogP3
4.3
Consensus LogP
4.11
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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