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CAS 2241014-82-2 NAMPT inhibitor-linker 2 molecular structure lightbox
CAS RN: 2241014-82-2

NAMPT inhibitor-linker 2

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS2241014-82-2
  • Purity/Analytical Methods: >99.0%
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2241014-82-2 / 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyl]piperazin-1-yl]-N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]benzamide

Standard CAS: 2241014-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2241014-82-2
Multi CAS
No
Molecular Formula
C34H33FN6O5
Molecular Weight
624.700000
Exact Mass
624.249646
SMILES
C1CN(CCN1C2=CC=C(C=C2)C(=O)NCC3=C(C=C(C=C3)NC(=O)[C@H]4C[C@@H]4C5=CN=CC=C5)F)C(=O)CCN6C(=O)C=CC6=O
InChI
InChI=1S/C34H33FN6O5/c35-29-18-25(38-34(46)28-19-27(28)23-2-1-12-36-20-23)6-3-24(29)21-37-33(45)22-4-7-26(8-5-22)39-14-16-40(17-15-39)30(42)11-13-41-31(43)9-10-32(41)44/h1-10,12,18,20,27-28H,11,13-17,19,21H2,(H,37,45)(H,38,46)/t27-,28+/m1/s1
InChIKey
BCYXMGSOTBLGDN-IZLXSDGUSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
167
TPSA
132.02

LogP / Solubility

WLOGP
2.86
MLOGP
2.56
XLogP3
1.3
Consensus LogP
2.24
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
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)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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