CAS RN: 2490599-18-1
GMB-475
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250516 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS2490599-18-1
- Purity/Analytical Methods: >99.0%
2490599-18-1 / (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2490599-18-1
Multi CAS
No
Molecular Formula
C43H46F3N7O7S
Molecular Weight
861.900000
Exact Mass
861.313152
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOC4=CC=C(C=C4)C5=CC(=NC=N5)NC6=CC=C(C=C6)OC(F)(F)F)O
InChI
InChI=1S/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/t31-,35+,39-/m1/s1
InChIKey
ONDVWISBMHHLGZ-SBJIGXGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
29
Fraction Csp3
0.35
Rotatable bonds
16
H-bond acceptors
12
H-bond donors
4
Molar refractivity
221.83
TPSA
177.13
LogP / Solubility
WLOGP
6.42
MLOGP
5.73
XLogP3
6.9
Consensus LogP
6.35
Log S (ESOL)
-8.53
Class (ESOL)
Insoluble
Log S (Ali)
-11.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.51
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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