CAS RN: 1062368-62-0

LDN-193189 HCl

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  • Product code: starshine_CAS1062368-62-0
  • Purity/Analytical Methods: >99.0%
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1062368-62-0 / 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;hydrochloride

LDN-193189 monohydrochloride | PLH51K438W | Quinoline, 4-(6-(4-(1-piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, hydrochloride (1:1)

Standard CAS: 1062368-62-0 Multi CAS: Yes

Basic Information

CAS
1062368-62-0
Multi CAS
Yes
Molecular Formula
C25H23ClN6
Molecular Weight
442.900000
Exact Mass
442.167273
SMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3.Cl
InChI
InChI=1S/C25H22N6.ClH/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30;/h1-10,15-17,26H,11-14H2;1H
InChIKey
PCCDKTWDGDFRME-UHFFFAOYSA-N
Synonyms
LDN-193189 monohydrochloride PLH51K438W Quinoline, 4-(6-(4-(1-piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, hydrochloride (1:1) RefChem:1088385 LDN193189 Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
25
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
131.49
TPSA
58.35

LogP / Solubility

WLOGP
4.44
MLOGP
3.94
XLogP3
4.44
Consensus LogP
4.27
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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