Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01228)
Name
Lumateperone
Synonyms    Click to Show/Hide the Synonyms of This API
lumateperone; ITI-722; 313368-91-1; UNII-70BSQ12069; 70BSQ12069; ITI-007; ITI007; ITI 007; 1-(4-Fluorophenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)butan-1-one; 4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido-[3',4':4,5]-pyrrolo[1,2,3-de]quinoxalin-8-(7H)-yl)-1-(4-fluorophenyl)-1-butanone; Lumateperone [USAN]; ITI-722 lumateperone; Lumateperone (USAN/INN); SCHEMBL1468226; CHEMBL3306803; EX-A3605; AKOS025396216; ZINC116262036; DB06077; DS-8527; SB17147; D11169; 1-(4-fluoro-phenyl)-4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one; 1-(4-Fluorophenyl)-4-[(6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxaline-8-yl]butane-1-one; 1-Butanone, 1-(4-fluorophenyl)-4-((6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido(3',4':4,5)pyrrolo(1,2,3-de)quinoxalin-8(7H)-yl)-; 4-((6br,10as)-3-methyl-2,3,6b,9,10,10a-hexahydro-1h,7h-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluoro-phenyl)-butan-1-one; 4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-1-(4-fluorophenyl)-butan-1-one; 4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)-1-(4-fluorophenyl)-1-butanone
Clinical Status
Approved
PubChem CID
21302490
Formula
C24H28FN3O
Canonical SMILES
CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
InChI
1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1
InChIKey
HOIIHACBCFLJET-SFTDATJTSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=21302490"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 393.5 Topological Polar Surface Area 26.8
XlogP 3.8 Complexity 593
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Lumateperone 42mg capsule Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Croscarmellose Sodium; Gelatin; Magnesium Stearate; Mannitol; Talc; Titanium Dioxide; Fd&C Blue 1; Red 3
                   Dosage Form Capsule
                   Company Intra-Cellular
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
FD&C blue no. 1 DIG Info Solute carrier SLCO2B1 (Ki = 13 uM) [1]
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [2]
FD&C red no. 3 DIG Info Phosphodiesterase 3A (IC50 = 0.092 uM) [3]
Gelatin DIG Info Mephenytoin 4-hydroxylase (EC50 = 20.5 uM) [4]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Carmellose sodium DIG Info Albendazole monooxygenase (Protein expression upregulation) [5]
References
1 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
2 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
3 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
4 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
5 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.

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