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ITI-214 free base

CAT: 0013-GTR19205555-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205555-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ITI-214 free base
CAS Number
1160521-50-5
Field of Research
Metabolism Research
Smiles
[H][C@@]12CCC[C@]1 ([H]) N1C (=N2) N (C) C (=O) c2c (Nc3ccccc3) n (Cc3ccc (cc3) -c3cccc (F) n3) nc12
Molecular Formula
C29H26FN7O
Molecular Weight
507.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lenrispodun

ITI-214 is under investigation in clinical trial NCT03489772 (Study of ITI-214 in Healthy Volunteers to Determine CNS Engagement).

CAS Number1160521-50-5
PubChem CID42639643
IUPAC Name(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
Molecular FormulaC29H26FN7O
Molecular Weight507.6
XLogP5.1
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity903
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
Chemical Structure
2D Structure
2D structure of Lenrispodun
CAS: 1160521-50-5
CID: 42639643
Formula: C29H26FN7O
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass507.21828664
Monoisotopic Mass507.21828664
Topological Polar Surface Area78.7 Ų
Heavy Atom Count38
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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