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NMS-P515

CAT: 0931-T16334-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T16334-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262395-13-0
Target
Others, PARP
Related Pathways
DNA Damage/DNA Repair, Others, Chromatin/Epigenetic
Bioactivity
NMS-P515 is an effective, orally active, and stereospecific PARP-1 inhibitor (Kd: 16 nM and an IC50: 27 nM (in Hela cells) ) . It has anti-tumor activity.
Smiles
O=C1C=2C([C@H](C)N1C3CCN(CC3)C4CCCCC4)=CC=CC2C(N)=O
Molecular Formula
C21H29N3O2
Molecular Weight
355.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 49843530
CAS Number1262395-13-0
PubChem CID49843530
IUPAC Name(1S)-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxo-1H-isoindole-4-carboxamide
Molecular FormulaC21H29N3O2
Molecular Weight355.5
XLogP2.6
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity537
SMILES
C[C@H]1C2=C(C(=CC=C2)C(=O)N)C(=O)N1C3CCN(CC3)C4CCCCC4
InChI
InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
InChIKey
OYGLTKXMFGWXJT-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of CID 49843530
CAS: 1262395-13-0
CID: 49843530
Formula: C21H29N3O2
MW: 355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass355.22597718
Monoisotopic Mass355.22597718
Topological Polar Surface Area66.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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BA4379-1NMS-P515
A18449-10NMS-P515 10mg
A18449-5NMS-P515 5mg
A18449-25NMS-P515 25mg
A18449-100NMS-P515 100mg
A18449-50NMS-P515 50mg
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