Details of the Drug

General Information of Drug (ID: DMGHN98)

Drug Name

GS-9901

Indication

Disease Entry	ICD 11	Status	REF
Haematological malignancy	2B33.Y	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

477.9

Topological Polar Surface Area (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C22H17ClFN9O
IUPAC Name: 2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
Canonical SMILES: C1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N
InChI: InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKey: XDSXYMOZKDUASY-INIZCTEOSA-N

Cross-matching ID

PubChem CID: 86763204
CAS Number: 1640247-87-5
TTD ID: D0U5PT

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	[2], [3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Haematological malignancy

ICD Disease Classification

2B33.Y

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	ClinicalTrials.gov (NCT02258555) Safety, Pharmacodynamics, Pharmacokinetics, and Efficacy of GS-9901 in Adults With Relapsed or Refractory Follicular Lymphoma, Marginal Zone Lymphoma, Chronic Lymphocytic Leukemia, or Small Lymphocytic Lymphoma. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Gilead.
3	Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 2012 Jan;40(Database issue):D1128-36.
4	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
5	2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
7	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.
8	Targeting the phosphoinositide 3-kinase pathway in cancer. Nat Rev Drug Discov. 2009 Aug;8(8):627-44.
9	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
10	Effective "activated PI3K syndrome"-targeted therapy with the PI3K inhibitor leniolisib. Blood. 2017 Nov 23;130(21):2307-2316.
11	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.
12	The selective class I PI3K inhibitor CH5132799 targets human cancers harboring oncogenic PIK3CA mutations. Clin Cancer Res. 2011 May 15;17(10):3272-81.