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CAS 915019-53-3 Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-dimethyl- molecular structure lightbox
CAS RN: 915019-53-3

Benzeneacetonitrile, 4-(8-bromo-2,3-dihydro-2-oxo-1H-imidazo[4,5-c]quinolin-1-yl)-.alpha.,.alpha.-dimethyl-

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Batchno.20251229 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS915019-53-3
  • Purity/Analytical Methods: >99.0%
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915019-53-3 / 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

Standard CAS: 915019-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
915019-53-3
Multi CAS
Yes
Molecular Formula
BC20H15ORn4
Molecular Weight
407.300000
Exact Mass
406.042920
InChI
InChI=1S/C20H15BrN4O/c1-20(2,11-22)12-3-6-14(7-4-12)25-18-15-9-13(21)5-8-16(15)23-10-17(18)24-19(25)26/h3-10H,1-2H3,(H,24,26)
InChIKey
VDJPWUIERGLWRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
19
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
105.54
TPSA
74.47

LogP / Solubility

WLOGP
4.43
MLOGP
3.92
XLogP3
3.8
Consensus LogP
4.05
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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