Details of the Drug

General Information of Drug (ID: DMTOK1D)

• Drug Name: AMP-PNP
• Synonyms: Phosphoaminophosphonic acid-adenylate ester; gamma-Imino-ATP; ADENYLYL IMIDODIPHOSPHATE; AMPPNP; Adenyl imidodiphosphate; phosphoaminophosphonic acid-adenylate ester; 25612-73-1; adenyl-5'-yl imidodiphosphate; CHEBI:47785; App(NH)p; O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine; 5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine; [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid; p(NH)Ppf; beta,gamma-Imido-ATP; beta,gamma-Imidoadenosine; Phosphoaminophosphonic Acid-Adenylate Ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 506.2
  Topological Polar Surface Area (xlogp); -6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C10H17N6O12P3
  IUPAC Name: [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
  InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• Cross-matching ID:
  PubChem CID: 33113
  ChEBI ID: CHEBI:47785
  CAS Number: 25612-73-1
  TTD ID: D00ICA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Pantothenate kinase (Bact coaA)	TTSEOPJ	COAA_ECOLI	Inhibitor	[2]
DNA repair protein RAD51 homolog 1 (RAD51)	TTC0G1L	RAD51_HUMAN	Inhibitor	[2]
DNA topoisomerase II (TOP2)	TT0IHXV	TOP2A_HUMAN; TOP2B_HUMAN	Inhibitor	[2]
DNA topoisomerase II beta (TOP2B)	TT4NVEM	TOP2B_HUMAN	Inhibitor	[2]
Ephrin type-A receptor 2 (EPHA2)	TTRJB2G	EPHA2_HUMAN	Inhibitor	[2]
Ephrin type-B receptor 2 (EPHB2)	TTKPV6O	EPHB2_HUMAN	Inhibitor	[2]
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[2]
Insulin-like growth factor I receptor (IGF1R)	TTHRID2	IGF1R_HUMAN	Inhibitor	[2]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[2]
Long transient receptor potential channel 4 (TRPM4)	TTJ2HKA	TRPM4_HUMAN	Inhibitor (gating inhibitor)	[3]
MAP kinase p38 (MAPK12)	TTYT93M	MK12_HUMAN	Inhibitor	[2]
Mycobacterium Thymidine monophosphate kinase (MycB tmk)	TT5B8AX	KTHY_MYCTU	Inhibitor	[2]
Stress-activated protein kinase JNK3 (JNK3)	TT056SO	MK10_HUMAN	Inhibitor	[2]

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
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

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