Details of the Drug

General Information of Drug (ID: DML8ZBR)

• Drug Name: PMID17935989C25
• Synonyms: Kinome_2918; GTPL8122; BDBM50224883

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 471.9
  Topological Polar Surface Area (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C20H18ClN7O3S
  IUPAC Name: 7-chloro-3-oxo-8-(1,3-thiazol-5-ylmethylamino)-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5,7,9,17(21),18-hexaene-18-carbonitrile
  Canonical SMILES: C1CCOC2=NC(=CN=C2C#N)NC(=O)NC3=CC(=C(C=C3OC1)NCC4=CN=CS4)Cl
  InChI: InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
  InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44444843
  TTD ID: D00ERW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]
Muscle-specific kinase receptor (MUSK)	TT6SA0X	MUSK_HUMAN	Inhibitor	[1]
VEGFR1 messenger RNA (VEGFR1 mRNA)	TT1VAUK	VGFR1_HUMAN	Inhibitor	[1]

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
VEGFR1 messenger RNA (VEGFR1 mRNA)	DTT	FLT1	1.64E-05	0.29	0.51

References

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