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CAS 2407452-77-9 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2407452-77-9

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS2407452-77-9
  • Purity/Analytical Methods: >99.0%
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2407452-77-9 / N-[5-[2-fluoro-5-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

Standard CAS: 2407452-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2407452-77-9
Multi CAS
No
Molecular Formula
C52H59F4N9O7S
Molecular Weight
1030.100000
Exact Mass
1029.419429
SMILES
C[C@@H]1CN(C[C@@H](N1C)C)C2=C(C=C(C=C2)C3=C(C=CC(=C3)C(=O)NCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)F)NC(=O)C7=CNC(=O)C=C7C(F)(F)F
InChI
InChI=1S/C52H59F4N9O7S/c1-27-23-64(24-28(2)63(27)8)41-16-14-33(18-40(41)61-48(70)37-21-57-43(67)20-38(37)52(54,55)56)36-17-34(13-15-39(36)53)47(69)58-22-44(68)62-46(51(5,6)7)50(72)65-25-35(66)19-42(65)49(71)60-29(3)31-9-11-32(12-10-31)45-30(4)59-26-73-45/h9-18,20-21,26-29,35,42,46,66H,19,22-25H2,1-8H3,(H,57,67)(H,58,69)(H,60,71)(H,61,70)(H,62,68)/t27-,28+,29-,35+,42-,46+/m0/s1
InChIKey
HBHSDSLZXDASLT-FLKKWHKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
29
Fraction Csp3
0.4
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
6
Molar refractivity
269.44
TPSA
209.17

LogP / Solubility

WLOGP
6.51
MLOGP
5.83
XLogP3
5.5
Consensus LogP
5.95
Log S (ESOL)
-9.77
Class (ESOL)
Insoluble
Log S (Ali)
-12.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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