lenrispodun   Click here for help

GtoPdb Ligand ID: 12003

Synonyms: compound 3 [PMID: 26789933] | ITI-214 | ITI214
PDB Ligand
Compound class: Synthetic organic
Comment: Lenrispodun (ITI-214) is a potent (picomolar) and selective PDE1 inhibitor [1]. It is CNS-active and orally bioavailable, and demonstrates selectivity against other PDE family enzymes. Lenrispodun was developed as a novel mechanism for the treatment of cognitive impairment/dysfunction that is associated with neurodegenerative and neuropsychiatric diseases [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 82.03
Molecular weight 507.22
XLogP 7.58
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cccc(n1)c1ccc(cc1)Cn1nc2c(c1Nc1ccccc1)c(=O)n(c1=N[C@H]3[C@@H](n21)CCC3)C
Isomeric SMILES Cn1c(=O)c2c(n(nc2n2c1=N[C@H]1[C@@H]2CCC1)Cc1ccc(cc1)c1nc(ccc1)F)Nc1ccccc1
InChI InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11635 lenrispodun
Synonyms Click here for help
compound 3 [PMID: 26789933] | ITI-214 | ITI214
Database Links Click here for help
BindingDB Ligand 50150119
CAS Registry No. 1160521-50-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL3769414
DrugBank Ligand DB15039
GtoPdb PubChem SID 464244144
PubChem CID 42639643
Search Google for chemical match using the InChIKey BBIPVJCGIASXJB-PKTZIBPZSA-N
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UniChem Compound Search for chemical match using the InChIKey BBIPVJCGIASXJB-PKTZIBPZSA-N
UniChem Connectivity Search for chemical match using the InChIKey BBIPVJCGIASXJB-PKTZIBPZSA-N