![CAS 1448608-07-8 N-[(1R,2R)-2-[[[[(1S,2S)-2-(diMethylaMino)cyclohexyl]aMino]thioxoMethyl]aMino]-1,2-diphenylet molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1448608-07-8(2).gif)
CAS RN: 1448608-07-8
N-[(1R,2R)-2-[[[[(1S,2S)-2-(diMethylaMino)cyclohexyl]aMino]thioxoMethyl]aMino]-1,2-diphenylet
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1448608-07-8
- Purity/Analytical Methods: >99.0%
1448608-07-8 / 1-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,2-diphenylethyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
Basic Information
CAS
1448608-07-8
Multi CAS
No
Molecular Formula
C31H34F6N4O2S2
Molecular Weight
672.800000
Exact Mass
672.202738
SMILES
CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H34F6N4O2S2/c1-41(2)26-16-10-9-15-25(26)38-29(44)39-27(20-11-5-3-6-12-20)28(21-13-7-4-8-14-21)40-45(42,43)24-18-22(30(32,33)34)17-23(19-24)31(35,36)37/h3-8,11-14,17-19,25-28,40H,9-10,15-16H2,1-2H3,(H2,38,39,44)/t25-,26-,27+,28+/m0/s1
InChIKey
ZRDOOGDGPMAXLS-YVHASNINSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
163.73
TPSA
73.47
LogP / Solubility
WLOGP
6.82
MLOGP
6.06
XLogP3
6.8
Consensus LogP
6.56
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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