CAS RN: 945595-80-2

AMG 900

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  • Product code: starshine_CAS945595-80-2
  • Purity/Analytical Methods: >99.0%
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945595-80-2 / N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine

Standard CAS: 945595-80-2 Multi CAS: No

Basic Information

CAS
945595-80-2
Multi CAS
No
Molecular Formula
C28H21N7OS
Molecular Weight
503.600000
Exact Mass
503.152829
InChI
InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
InChIKey
IVUGFMLRJOCGAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
33
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
147.06
TPSA
111.73

LogP / Solubility

WLOGP
6.64
MLOGP
5.88
XLogP3
5.1
Consensus LogP
5.87
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
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)
-1.08

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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