CAS RN: 143851-98-3
Elacridar HCl
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS143851-98-3
- Purity/Analytical Methods: >99.0%
143851-98-3 / N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide;hydrochloride
Basic Information
CAS
143851-98-3
Multi CAS
No
Molecular Formula
C34H34ClN3O5
Molecular Weight
600.100000
Exact Mass
599.218699
SMILES
COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC.Cl
InChI
InChI=1S/C34H33N3O5.ClH/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37;/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38);1H
InChIKey
IQOJZZHRYSSFJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
26
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
172.5
TPSA
92.89
LogP / Solubility
WLOGP
5.98
MLOGP
5.31
XLogP3
5.98
Consensus LogP
5.76
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-8.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.49
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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