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CAS 1395048-49-3 2-[[3-(4-Morpholinyl)propyl]amino]-4-pyridinecarboxylic acid 2-[1-(4-chloro-2-hydroxyphenyl)propylidene]hydrazide molecular structure lightbox
CAS RN: 1395048-49-3

2-[[3-(4-Morpholinyl)propyl]amino]-4-pyridinecarboxylic acid 2-[1-(4-chloro-2-hydroxyphenyl)propylidene]hydrazide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1395048-49-3
  • Purity/Analytical Methods: >99.0%
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1395048-49-3 / N-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide

Standard CAS: 1395048-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1395048-49-3
Multi CAS
No
Molecular Formula
C22H28ClN5O3
Molecular Weight
445.900000
Exact Mass
445.188068
SMILES
CC/C(=N\NC(=O)C1=CC(=NC=C1)NCCCN2CCOCC2)/C3=C(C=C(C=C3)Cl)O
InChI
InChI=1S/C22H28ClN5O3/c1-2-19(18-5-4-17(23)15-20(18)29)26-27-22(30)16-6-8-25-21(14-16)24-7-3-9-28-10-12-31-13-11-28/h4-6,8,14-15,29H,2-3,7,9-13H2,1H3,(H,24,25)(H,27,30)/b26-19+
InChIKey
FXXCNYVQIONABS-LGUFXXKBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
122.01
TPSA
99.08

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
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)
-3.23

Drug-likeness / Medicinal Chemistry

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

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