CAS RN: 1801253-04-2
LSP-249
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7 package records5 with current stock3 grade groups
- Product code: starshine_CAS1801253-04-2
- Purity/Analytical Methods: >99.0%
1801253-04-2 / N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
Basic Information
CAS
1801253-04-2
Multi CAS
No
Molecular Formula
C24H22ClN5O
Molecular Weight
431.900000
Exact Mass
431.151288
SMILES
CC1=CC(=NC(=C1CNC(=O)C2=CC(=NC=C2)CC3=CC4=CC(=CN=C4C=C3)Cl)C)N
InChI
InChI=1S/C24H22ClN5O/c1-14-7-23(26)30-15(2)21(14)13-29-24(31)17-5-6-27-20(11-17)9-16-3-4-22-18(8-16)10-19(25)12-28-22/h3-8,10-12H,9,13H2,1-2H3,(H2,26,30)(H,29,31)
InChIKey
BDLURRLRBKLEDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
123.09
TPSA
93.79
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
3.8
Consensus LogP
4.03
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
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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