Details of the Drug

General Information of Drug (ID: DMWAD93)

Drug Name

Leniolisib

Synonyms

1354690-24-6; Leniolisib free base; UNII-L22772Z9CP; (S)-1-(3-((6-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino)pyrrolidin-1-yl)propan-1-one; L22772Z9CP; 1354690-24-6 (free base); leniolisib(CDZ 173); CDZ173; CDZ-173; 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one; Leniolisib [INN]; Leniolisib (CDZ173); Leniolisib; CDZ173; Leniolisib (USAN/INN); CDZ173-NX; SCHEMBL323054; GTPL9424; CHEMBL3643413; BDBM118299; EX-A2854; MFCD30470232; s8752; ZB1510; CS-7524; DC22326; SB18839; Example 67 [WO2012004299]; 1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-y; 1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ylamino]-pyrrolidin-1-yl}-propan-1-one; AS-56217; HY-17635; A16796; D11158; US8653092, 67; Q27282602; 1-Propanone, 1-((3S)-3-((5,6,7,8-tetrahydro-6-(6-methoxy-5-(trifluoromethyl)-3-pyridinyl)pyrido(4,3-d)pyrimidin-4-yl)amino)-1-pyrrolidinyl)-; 9NQ

Indication

Disease Entry	ICD 11	Status	REF
Stomach cancer	2B72	Approved	[1]
Sjogren syndrome	4A43.20	Phase 2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

450.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C21H25F3N6O2
IUPAC Name: 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
Canonical SMILES: CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F
InChI: InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 57495353
CAS Number: 1354690-24-6
DrugBank ID: DB16217
TTD ID: DGO2C1

Repurposed Drugs (RPD)

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Stomach cancer

ICD Disease Classification

2B72

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)

MEA Detail

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References

1	FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 217759.
2	ClinicalTrials.gov (NCT02775916) Safety, Pharmacokinetics, and Preliminary Efficacy Study of CDZ173 in Patients With Primary Sjogren's Syndrome. U.S. National Institutes of Health.
3	Effective "activated PI3K syndrome"-targeted therapy with the PI3K inhibitor leniolisib. Blood. 2017 Nov 23;130(21):2307-2316.