CAS RN: 1151813-61-4
3-acetyl-8-bromo-5-chloro-2-(4-chloroanilino)-1H-quinolin-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251215 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1151813-61-4
- Purity/Analytical Methods: >99.0%
1151813-61-4 / 3-acetyl-8-bromo-5-chloro-2-(4-chloroanilino)-1H-quinolin-4-one
KSI-3716 | 3-acetyl-8-bromo-5-chloro-2-(4-chlorophenylamino)quinolin-4(1H)-one | CHEMBL513042
Basic Information
CAS
1151813-61-4
Multi CAS
Yes
Molecular Formula
C17H11BrCl2N2O2
Molecular Weight
426.100000
Exact Mass
423.938100
SMILES
CC(=O)C1=C(NC2=C(C=CC(=C2C1=O)Cl)Br)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H11BrCl2N2O2/c1-8(23)13-16(24)14-12(20)7-6-11(18)15(14)22-17(13)21-10-4-2-9(19)3-5-10/h2-7H,1H3,(H2,21,22,24)
InChIKey
URUPDOIKTMCJNA-UHFFFAOYSA-N
Synonyms
KSI-3716
3-acetyl-8-bromo-5-chloro-2-(4-chlorophenylamino)quinolin-4(1H)-one
CHEMBL513042
3-acetyl-8-bromo-5-chloro-2-(4-chloroanilino)-1H-quinolin-4-one
orb1709313
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
102.02
TPSA
61.96
LogP / Solubility
WLOGP
5.54
MLOGP
4.91
XLogP3
5.7
Consensus LogP
5.38
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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