CAS RN: 960055-56-5

Panobinostat lactate

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  • Product code: starshine_CAS960055-56-5
  • Purity/Analytical Methods: >99.0%
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960055-56-5 / (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;2-hydroxypropanoic acid

Standard CAS: 960055-56-5 Multi CAS: Yes

Basic Information

CAS
960055-56-5
Multi CAS
Yes
Molecular Formula
C24H29N3O5
Molecular Weight
439.500000
Exact Mass
439.210721
InChI
InChI=1S/C21H23N3O2.C3H6O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;
InChIKey
XVDWNSFFSMWXJJ-ASTDGNLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
6
Molar refractivity
123.17
TPSA
134.68

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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