![CAS 1421052-39-2 (2S)-2-[[[[(1R,2R)-2-aMinocyclohexyl]aMino]thioxoMethyl]aMino]-N-(diphenylMethyl)-N,3,3-triMethyl-ButanaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1421052-39-2.gif)
CAS RN: 1421052-39-2
(2S)-2-[[[[(1R,2R)-2-aMinocyclohexyl]aMino]thioxoMethyl]aMino]-N-(diphenylMethyl)-N,3,3-triMethyl-ButanaMide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260520 | 50mg / 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1421052-39-2
- Purity/Analytical Methods: >99.0%
1421052-39-2 / (2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N-benzhydryl-N,3,3-trimethylbutanamide
Basic Information
CAS
1421052-39-2
Multi CAS
No
Molecular Formula
C27H38N4OS
Molecular Weight
466.700000
Exact Mass
466.276633
SMILES
CC(C)(C)[C@@H](C(=O)N(C)C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=S)N[C@@H]3CCCC[C@H]3N
InChI
InChI=1S/C27H38N4OS/c1-27(2,3)24(30-26(33)29-22-18-12-11-17-21(22)28)25(32)31(4)23(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21-24H,11-12,17-18,28H2,1-4H3,(H2,29,30,33)/t21-,22-,24-/m1/s1
InChIKey
SBIFZNWYUGRUDF-CQOQZXRMSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
139.84
TPSA
70.39
LogP / Solubility
WLOGP
4.38
MLOGP
3.89
XLogP3
4.8
Consensus LogP
4.36
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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