Details of the Drug

General Information of Drug (ID: DM8L6WB)

Drug Name
IC980033
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 541.7
Topological Polar Surface Area Not Available
Rotatable Bond Count 13
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C25H45N6O7-
IUPAC Name
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoate
Canonical SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.C(C[C@@H](C(=O)[O-])N)CN=C(N)N
InChI
InChI=1S/C19H32N2O5.C6H14N4O2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t12-,13-,14-,15-,16-;4-/m00/s1
InChIKey
RYCSJJXKEWBUTI-YDYAIEMNSA-M
Cross-matching ID
PubChem CID
24738776
TTD ID
D0O2HL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PI3-kinase delta (PIK3CD) TTGBPJE PK3CD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase delta (PIK3CD) DTT PIK3CD 4.31E-16 -0.37 -0.91
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective role of PI3K delta in neutrophil inflammatory responses. Biochem Biophys Res Commun. 2003 Sep 5;308(4):764-9.
2 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
3 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
5 PI3K-delta and PI3K-gamma inhibition by IPI-145 abrogates immune responses and suppresses activity in autoimmune and inflammatory disease models. Chem Biol. 2013 Nov 21;20(11):1364-74.
6 Targeting the phosphoinositide 3-kinase pathway in cancer. Nat Rev Drug Discov. 2009 Aug;8(8):627-44.
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 Effective "activated PI3K syndrome"-targeted therapy with the PI3K inhibitor leniolisib. Blood. 2017 Nov 23;130(21):2307-2316.
9 Parsaclisib, a potent and highly selective PI3K inhibitor, in patients with relapsed or refractory B-cell malignancies. Blood. 2019 Apr 18;133(16):1742-1752.
10 The selective class I PI3K inhibitor CH5132799 targets human cancers harboring oncogenic PIK3CA mutations. Clin Cancer Res. 2011 May 15;17(10):3272-81.