CAS RN: 1698878-14-6

Nampt-IN-1

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  • Product code: starshine_CAS1698878-14-6
  • Purity/Analytical Methods: >99.0%
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1698878-14-6 / 2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide

Standard CAS: 1698878-14-6 Multi CAS: No

Basic Information

CAS
1698878-14-6
Multi CAS
No
Molecular Formula
C20H25N3O5S
Molecular Weight
419.500000
Exact Mass
419.151492
SMILES
CC(C)(CS(=O)(=O)NC1=CC2=C(CN(CC2)C(=O)COC3=CN=CC=C3)C=C1)O
InChI
InChI=1S/C20H25N3O5S/c1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3
InChIKey
QHHSCLARESIWBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
109
TPSA
108.83

LogP / Solubility

WLOGP
1.56
MLOGP
1.4
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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