CAS RN: 1435938-25-2
JTV-519 hemifumarate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1435938-25-2
- Purity/Analytical Methods: >99.0%
1435938-25-2 / bis(3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one);(E)-but-2-enedioic acid
Basic Information
CAS
1435938-25-2
Multi CAS
No
Molecular Formula
C54H68N4O8S2
Molecular Weight
965.300000
Exact Mass
964.447857
SMILES
COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4.COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C25H32N2O2S.C4H4O4/c2*1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20;5-3(6)1-2-4(7)8/h2*2-8,18,21H,9-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
MNAIJOCDPCXVEY-WXXKFALUSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
24
Fraction Csp3
0.44
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
2
Molar refractivity
270.54
TPSA
140.16
LogP / Solubility
WLOGP
8.66
MLOGP
7.71
XLogP3
8.66
Consensus LogP
8.34
Log S (ESOL)
-10.62
Class (ESOL)
Insoluble
Log S (Ali)
-13.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46
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
6.5
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