CAS RN: 162706-37-8
Elinafide
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- Product code: starshine_CAS162706-37-8
- Purity/Analytical Methods: >99.0%
162706-37-8 / 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Basic Information
CAS
162706-37-8
Multi CAS
No
Molecular Formula
C31H28N4O4
Molecular Weight
520.600000
Exact Mass
520.211055
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O
InChI
InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2
InChIKey
QUNOQBDEVTWCTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
148.99
TPSA
98.82
LogP / Solubility
WLOGP
3.45
MLOGP
3.08
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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