CAS RN: 1428729-56-9

KIN1148

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  • Product code: starshine_CAS1428729-56-9
  • Purity/Analytical Methods: >99.0%
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1428729-56-9 / N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide

Standard CAS: 1428729-56-9 Multi CAS: No

Basic Information

CAS
1428729-56-9
Multi CAS
No
Molecular Formula
C19H11N3OS2
Molecular Weight
361.400000
Exact Mass
361.034354
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)NC3=NC4=C(S3)C5=C(C=C4)SC=N5
InChI
InChI=1S/C19H11N3OS2/c23-18(13-6-5-11-3-1-2-4-12(11)9-13)22-19-21-14-7-8-15-16(17(14)25-19)20-10-24-15/h1-10H,(H,21,22,23)
InChIKey
YAISOECYKYATLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.7
TPSA
54.88

LogP / Solubility

WLOGP
5.31
MLOGP
4.69
XLogP3
5.3
Consensus LogP
5.1
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
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)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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