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CAS 137433-23-9 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethanol molecular structure lightbox
CAS RN: 137433-23-9

2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethanol

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Batchno.20260409 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS137433-23-9
  • Purity/Analytical Methods: >99.0%
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137433-23-9 / 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethanol

Standard CAS: 137433-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137433-23-9
Multi CAS
No
Molecular Formula
C18H26ClN3O
Molecular Weight
335.900000
Exact Mass
335.176440
SMILES
CCN(CCC[C@@H](C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
InChI
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKey
XXSMGPRMXLTPCZ-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.27
TPSA
48.39

LogP / Solubility

WLOGP
3.78
MLOGP
3.35
XLogP3
3.6
Consensus LogP
3.58
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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