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ML368

CAT: 0013-GTR19198864Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198864Size:1 mg
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Description
ML368 is a potent and selective small molecule inhibitor of the cytochrome P450 3A4 (CYP3A4) enzyme. It is a valuable research tool for investigating drug metabolism, drug-drug interactions, and CYP3A4 function in both in vitro biochemical assays and in vivo pharmacokinetic studies.
CAS Number
1361414-26-7
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
O=C (Nc1ccc (cc1) -c1ccc (cc1) C#N) Nc1ccc (cc1) -c1ccnc2[nH]cnc12
Molecular Formula
C26H18N6O
Molecular Weight
430.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(4'-Cyano[1,1'-biphenyl]-4-yl)-N'-[4-(3H-imidazo[4,5-b]pyridin-7-yl)phenyl] Urea
CAS Number1361414-26-7
PubChem CID57391832
IUPAC Name1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea
Molecular FormulaC26H18N6O
Molecular Weight430.5
XLogP4.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity697
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5
InChI
InChI=1S/C26H18N6O/c27-15-17-1-3-18(4-2-17)19-5-9-21(10-6-19)31-26(33)32-22-11-7-20(8-12-22)23-13-14-28-25-24(23)29-16-30-25/h1-14,16H,(H,28,29,30)(H2,31,32,33)
InChIKey
FEDMEJWMCJAMHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4'-Cyano[1,1'-biphenyl]-4-yl)-N'-[4-(3H-imidazo[4,5-b]pyridin-7-yl)phenyl] Urea
CAS: 1361414-26-7
CID: 57391832
Formula: C26H18N6O
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass430.15420922
Monoisotopic Mass430.15420922
Topological Polar Surface Area106 Ų
Heavy Atom Count33
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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