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NP1867

CAT: 0013-GTR19273614-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273614-01Size:50 mg
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Description
NP1867 is a potent and selective covalent inhibitor of PMS2. It effectively inhibits DNA mismatch repair and can enhance immune surveillance capabilities. NP1867 is utilized in colorectal cancer research.
CAS Number
2930070-08-7
Smiles
N (C (/C=C/CN (C) C) =O) C1=C2C (CN (C (=O) C3=C (OCC4CCCCC4) C (C) =C (O) C=C3O) C2) =CC=C1
Molecular Formula
C29H37N3O5
Molecular Weight
507.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

US20240425453, Example 8
CAS Number2930070-08-7
PubChem CID168899393
IUPAC Name(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
Molecular FormulaC29H37N3O5
Molecular Weight507.6
XLogP4.5
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity798
SMILES
CC1=C(C(=C(C=C1O)O)C(=O)N2CC3=C(C2)C(=CC=C3)NC(=O)/C=C/CN(C)C)OCC4CCCCC4
InChI
InChI=1S/C29H37N3O5/c1-19-24(33)15-25(34)27(28(19)37-18-20-9-5-4-6-10-20)29(36)32-16-21-11-7-12-23(22(21)17-32)30-26(35)13-8-14-31(2)3/h7-8,11-13,15,20,33-34H,4-6,9-10,14,16-18H2,1-3H3,(H,30,35)/b13-8+
InChIKey
OPFOBALYZJMDFR-MDWZMJQESA-N
Chemical Structure
2D Structure
2D structure of US20240425453, Example 8
CAS: 2930070-08-7
CID: 168899393
Formula: C29H37N3O5
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass507.27332129
Monoisotopic Mass507.27332129
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity798
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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