Details of the Drug

General Information of Drug (ID: DM6NX4H)

Drug Name

PKI-402

Synonyms

PKI-402; 1173204-81-3; PKI402; PKI 402; CHEMBL589258; 1-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea; 1-[4-[3-Ethyl-7-(morpholin-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)carbonyl]phenyl]urea; J-504117; ZAXFYGBKZSQBIV-UHFFFAOYSA-N; MLS006010978; SCHEMBL3401810; DTXSID30657809; EX-A040; MolPort-022-902-305; BCP02609; C29H34N10O3; s2739; BDBM50308767; ZINC49745945; ABP000110; AKOS022526182; QC-7256; RL00651

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

570.6

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C29H34N10O3
IUPAC Name: 1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
Canonical SMILES: CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
InChI: InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44187953
CAS Number: 1173204-81-3
TTD ID: D07PMP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PI3-kinase gamma (PIK3CG)	TTHBTOP	PK3CG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
PI3-kinase gamma (PIK3CG)	DTT	PIK3CG	1.98E-01	-0.05	-0.55

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Lead optimization of N-3-substituted 7-morpholinotriazolopyrimidines as dual phosphoinositide 3-kinase/mammalian target of rapamycin inhibitors: di... J Med Chem. 2010 Jan 28;53(2):798-810.