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I-138

CAT: 0957-E1479-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E1479-02Size:25 mg
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Description
I-138 is an orally active, potent reversible inhibitor of USP1-UAF1 with IC50 0f 4.1 nM. I-138 is structurally related to ML323 and induces the monoubiquitination of FANCD2 and PCNA in MDA-MB-436 cells and increases PCNA and FANCD2 monoubiquitination in HAP-1 USP1 WT cells.
CAS Number
2098211-50-6
Target
DUB
Activity
Ubiquitin
Molecular Formula
C26H23F3N6O

Chemical Information

2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
CAS Number2098211-50-6
PubChem CID129139687
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
Molecular FormulaC26H23F3N6O
Molecular Weight492.5
XLogP4.3
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity773
SMILES
CC(C)C1=CC=CC=C1C2=NC=C3C(=N2)N(C(=O)N3)CC4=CC=C(C=C4)C5=NC(=CN5C)C(F)(F)F
InChI
InChI=1S/C26H23F3N6O/c1-15(2)18-6-4-5-7-19(18)22-30-12-20-24(33-22)35(25(36)31-20)13-16-8-10-17(11-9-16)23-32-21(14-34(23)3)26(27,28)29/h4-12,14-15H,13H2,1-3H3,(H,31,36)
InChIKey
MVCJEDLGJGHLJM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
CAS: 2098211-50-6
CID: 129139687
Formula: C26H23F3N6O
MW: 492.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass492.18854386
Monoisotopic Mass492.18854386
Topological Polar Surface Area75.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity773
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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