CAS RN: 1354545-57-5
CEP-28122 monomesilate hydrochloride salt
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.20250807 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354545-57-5
- Purity/Analytical Methods: >99.0%
1354545-57-5 / (1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;methanesulfonic acid;hydrochloride
Basic Information
CAS
1354545-57-5
Multi CAS
No
Molecular Formula
C29H40Cl2N6O6S
Molecular Weight
671.600000
Exact Mass
670.210710
SMILES
COC1=C(C=CC2=C1CC[C@H](CC2)N3CCOCC3)NC4=NC=C(C(=N4)N[C@@H]5[C@@H]6C[C@H]([C@@H]5C(=O)N)C=C6)Cl.CS(=O)(=O)O.Cl
InChI
InChI=1S/C28H35ClN6O3.CH4O3S.ClH/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36;1-5(2,3)4;/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34);1H3,(H,2,3,4);1H/t17-,18+,19+,23+,24-;;/m1../s1
InChIKey
JMEAVNFZOQOQRX-RMJUCTSQSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
171.69
TPSA
169
LogP / Solubility
WLOGP
3.48
MLOGP
3.12
XLogP3
3.48
Consensus LogP
3.36
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
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)
-4.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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