Details of the Drug

General Information of Drug (ID: DM08TH3)

Drug Name
ITI-214
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 1/2 [1]
Complete androgen insensitivity syndrome LD2A.4 Phase 1 [2]
Immune dysregulation 4A01.2 Phase 1 [2]
Schizophrenia 6A20 Phase 1 [3]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 507.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H26FN7O
IUPAC Name
(11R,15S)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
Canonical SMILES
CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7
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
InChIKey
BBIPVJCGIASXJB-PKTZIBPZSA-N
Cross-matching ID
PubChem CID
42639643
ChEBI ID
CHEMBL3769414
CAS Number
1160521-50-5
UNII
3GBO34D1BE
DrugBank ID
DB15039
TTD ID
D00XVL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 1 (PDE1) TTHQENC NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03257046) Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of ITI-214 in Parkinson's Disease. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800036537)