ANTA XV   

GtoPdb Ligand ID: 10334

Compound class: Synthetic organic
Comment: ANTA XV is a potent, orally bioavailable small-molecule SMO antagonist that was designed for antitumour potential [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 65.38
Molecular weight 439.24
XLogP 5.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(c1ccc(nc1)N1CCN(CC1)c1nnc(c2c1cccc2)Cc1ccccc1)(O)C
Isomeric SMILES CC(c1ccc(nc1)N1CCN(CC1)c1nnc(c2c1cccc2)Cc1ccccc1)(O)C
InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
InChI Key KSWYJUIFHPSZOL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl]propan-2-ol
Database Links
BindingDB Ligand 50268313
ChEMBL Ligand CHEMBL485870
GtoPdb PubChem SID 381745015
PubChem CID 24905375
RCSB PDB Ligand A8T
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