CAS RN: 887650-05-7
Lyn-IN-1
Product Availability
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5 package records3 with current stock1 grade group
- Product code: LINL897465
887650-05-7 / 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Basic Information
CAS
887650-05-7
Multi CAS
Yes
Molecular Formula
C30F3H31N8O
Molecular Weight
576.600000
Exact Mass
576.257292
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
InChIKey
ZOPBZHLJXQAQON-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
154.29
TPSA
99.17
LogP / Solubility
WLOGP
5.39
MLOGP
4.79
XLogP3
4.1
Consensus LogP
4.76
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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