CAS RN: 1784281-97-5

LDN-209929 dihydrochloride

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  • Product code: starshine_CAS1784281-97-5
  • Purity/Analytical Methods: >99.0%
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1784281-97-5 / 3-(2-chloro-7-methoxyacridin-9-yl)sulfanylpropan-1-amine;dihydrochloride

Standard CAS: 1784281-97-5 Multi CAS: No

Basic Information

CAS
1784281-97-5
Multi CAS
No
Molecular Formula
C17H19Cl3N2OS
Molecular Weight
405.800000
Exact Mass
404.028367
SMILES
COC1=CC2=C(C=C1)N=C3C=CC(=CC3=C2SCCCN)Cl.Cl.Cl
InChI
InChI=1S/C17H17ClN2OS.2ClH/c1-21-12-4-6-16-14(10-12)17(22-8-2-7-19)13-9-11(18)3-5-15(13)20-16;;/h3-6,9-10H,2,7-8,19H2,1H3;2*1H
InChIKey
WOCCOXNODBCCGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.7
TPSA
48.14

LogP / Solubility

WLOGP
5.33
MLOGP
4.72
XLogP3
5.33
Consensus LogP
5.13
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
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)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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