CAS RN: 2241019-57-6
NAMPT inhibitor-linker 1
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2241019-57-6
- Purity/Analytical Methods: >99.0%
2241019-57-6 / 4-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]piperazin-1-yl]-N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]benzamide
Basic Information
CAS
2241019-57-6
Multi CAS
No
Molecular Formula
C36H37FN6O6
Molecular Weight
668.700000
Exact Mass
668.275861
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)CCOCCN6C(=O)C=CC6=O
InChI
InChI=1S/C36H37FN6O6/c37-31-20-27(40-36(48)30-21-29(30)25-2-1-12-38-22-25)6-3-26(31)23-39-35(47)24-4-7-28(8-5-24)41-13-15-42(16-14-41)32(44)11-18-49-19-17-43-33(45)9-10-34(43)46/h1-10,12,20,22,29-30H,11,13-19,21,23H2,(H,39,47)(H,40,48)/t29-,30+/m1/s1
InChIKey
ZIJGVXBDFVHKQP-IHLOFXLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
177.82
TPSA
141.25
LogP / Solubility
WLOGP
2.87
MLOGP
2.58
XLogP3
1.2
Consensus LogP
2.22
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-4.76
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
6.5
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