CAS RN: 1253573-53-3
AMG 511
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1253573-53-3
- Purity/Analytical Methods: >99.0%
1253573-53-3 / 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
Basic Information
CAS
1253573-53-3
Multi CAS
No
Molecular Formula
C22H28FN9O3S
Molecular Weight
517.600000
Exact Mass
517.201985
SMILES
CC1=NC(=NC(=N1)N)C2=C(N=CC(=C2)[C@@H](C)N3CCN(CC3)S(=O)(=O)C)NC4=CC(=C(N=C4)OC)F
InChI
InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKey
KUGIFHQBIIHRIZ-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
2
Molar refractivity
132.64
TPSA
152.35
LogP / Solubility
WLOGP
1.75
MLOGP
1.58
XLogP3
1.1
Consensus LogP
1.48
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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