CAS RN: 1608125-21-8
AMG319
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- Product code: starshine_CAS1608125-21-8
- Purity/Analytical Methods: >99.0%
1608125-21-8 / N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
Basic Information
CAS
1608125-21-8
Multi CAS
No
Molecular Formula
C21H16FN7
Molecular Weight
385.400000
Exact Mass
385.145122
SMILES
C[C@@H](C1=C(N=C2C=C(C=CC2=C1)F)C3=CC=CC=N3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
InChIKey
KWRYMZHCQIOOEB-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
25
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
108.65
TPSA
92.27
LogP / Solubility
WLOGP
4.28
MLOGP
3.78
XLogP3
3.3
Consensus LogP
3.79
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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