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CAS 1680179-43-4 TrkA-IN-1 molecular structure lightbox
CAS RN: 1680179-43-4

TrkA-IN-1

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Batchno.20260512 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1680179-43-4
  • Purity/Analytical Methods: >99.0%
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1680179-43-4 / 1-(9H-fluoren-9-yl)-3-(2-methyl-4-phenylpyrimidin-5-yl)urea

Standard CAS: 1680179-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1680179-43-4
Multi CAS
No
Molecular Formula
C25H20N4O
Molecular Weight
392.500000
Exact Mass
392.163711
SMILES
CC1=NC=C(C(=N1)C2=CC=CC=C2)NC(=O)NC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H20N4O/c1-16-26-15-22(23(27-16)17-9-3-2-4-10-17)28-25(30)29-24-20-13-7-5-11-18(20)19-12-6-8-14-21(19)24/h2-15,24H,1H3,(H2,28,29,30)
InChIKey
PKOROKYRNIDSPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
118.08
TPSA
66.91

LogP / Solubility

WLOGP
5.34
MLOGP
4.73
XLogP3
4.2
Consensus LogP
4.76
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
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)
-1.32

Drug-likeness / Medicinal Chemistry

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

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