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NMS-P515

CAT: 0013-GTR19203813-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203813-01Size:25 mg
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Description
NMS-P515 is a potent, orally bioavailable, and stereospecific PARP-1 inhibitor with a Kd of 16 nM and cellular IC50 of 27 nM. It demonstrates anti-tumor activity in research models, applicable for studying DNA damage response and oncology in both in vitro and in vivo experimental settings.
CAS Number
1262395-13-0
Field of Research
Epigenetics & Chromatin, Molecular Biology, Neuroscience
Smiles
O=C1C=2C ([C@H] (C) N1C3CCN (CC3) C4CCCCC4) =CC=CC2C (N) =O
Molecular Formula
C21H29N3O2
Molecular Weight
355.47
Storage Conditions
-20°C
Notes
For research use only.

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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