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CAS 1300031-57-5 4-chloro-7-(3,5-dimethylisoxazol-4-yl)-6-methoxyquinoline-3-carboxamide molecular structure lightbox
CAS RN: 1300031-57-5

4-chloro-7-(3,5-dimethylisoxazol-4-yl)-6-methoxyquinoline-3-carboxamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1300031-57-5
  • Purity/Analytical Methods: >99.0%
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1300031-57-5 / 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxamide

Standard CAS: 1300031-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1300031-57-5
Multi CAS
No
Molecular Formula
C16H14ClN3O3
Molecular Weight
331.750000
Exact Mass
331.072369
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC(=C3Cl)C(=O)N)OC
InChI
InChI=1S/C16H14ClN3O3/c1-7-14(8(2)23-20-7)10-4-12-9(5-13(10)22-3)15(17)11(6-19-12)16(18)21/h4-6H,1-3H3,(H2,18,21)
InChIKey
FLBUVOLGZFTRNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.79
TPSA
91.24

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
2.5
Consensus LogP
2.89
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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