A101-(CONH2)-B322   Click here for help

GtoPdb Ligand ID: 13122

Compound class: Synthetic organic
Comment: A101-(CONH2)-B322 is a PARP15 inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 159.49
Molecular weight 409.4
XLogP -0.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC=CC(=C1)C(=O)N[C@@H](CNC(=O)C2=CC=C3C(=C2)C(=O)NNC3=O)C(=O)N
Isomeric SMILES CC1=CC(=CC=C1)C(=O)N[C@@H](CNC(=O)C2=CC3=C(C=C2)C(=O)NNC3=O)C(N)=O
InChI InChI=1S/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/t15-/m0/s1
InChI Key PUFUAFGCANGLMI-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-3-amino-2-[(3-methylbenzoyl)amino]-3-oxopropyl]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
Database Links Click here for help
BindingDB Ligand 50594261
ChEMBL Ligand CHEMBL5190289
GtoPdb PubChem SID 491299904
PubChem CID 168284044
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