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CAS 1038395-65-1 KX2-391 molecular structure lightbox
CAS RN: 1038395-65-1

KX2-391

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1038395-65-1
  • Purity/Analytical Methods: >99.0%
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1038395-65-1 / N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;dihydrochloride

KW-2449 HCl | orb1707122 | NRB39565

Standard CAS: 1038395-65-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1038395-65-1
Multi CAS
Yes
Molecular Formula
C26H31Cl2N3O3
Molecular Weight
504.400000
Exact Mass
503.174247
SMILES
C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C26H29N3O3.2ClH/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;;/h1-11,20H,12-19H2,(H,28,30);2*1H
InChIKey
CPTPOZGQCQXHJO-UHFFFAOYSA-N
Synonyms
KW-2449 HCl orb1707122 NRB39565 MFCD28010197 AKOS037643415

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
138.92
TPSA
63.69

LogP / Solubility

WLOGP
4.16
MLOGP
3.7
XLogP3
4.16
Consensus LogP
4.01
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

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