CAS RN: 1414976-20-7
Vazegepant HCl
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1414976-20-7
- Purity/Analytical Methods: >99.0%
1414976-20-7 / N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;hydrochloride
Basic Information
CAS
1414976-20-7
Multi CAS
No
Molecular Formula
C36H47ClN8O3
Molecular Weight
675.300000
Exact Mass
674.345965
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O.Cl
InChI
InChI=1S/C36H46N8O3.ClH/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45;/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47);1H/t32-;/m1./s1
InChIKey
VQDUWCSSPSOSNA-RYWNGCACSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
19
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
190.89
TPSA
120.67
LogP / Solubility
WLOGP
3.87
MLOGP
3.47
XLogP3
3.87
Consensus LogP
3.74
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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