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CAS 855527-92-3 NBI-74330 molecular structure lightbox
CAS RN: 855527-92-3

NBI-74330

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250829 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS855527-92-3
  • Purity/Analytical Methods: >99.0%
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855527-92-3 / N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

Standard CAS: 855527-92-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
855527-92-3
Multi CAS
Yes
Molecular Formula
C32F4H27N5O3
Molecular Weight
605.600000
Exact Mass
605.205002
InChI
InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3
InChIKey
XMRGQUDUVGRCBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
28
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
154.61
TPSA
90.21

LogP / Solubility

WLOGP
6.06
MLOGP
5.39
XLogP3
5
Consensus LogP
5.48
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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