Details of the Drug

General Information of Drug (ID: DMU34BK)

• Drug Name: A-987306
• Synonyms: SCHEMBL604437; CHEMBL519240; BDBM26226; MolPort-023-276-880; DJKJVWJQAVGLHJ-YPMHNXCESA-N; ZINC42887577; AKOS024457726; NCGC00370852-01; UNII-6BVK16R925 component DJKJVWJQAVGLHJ-YPMHNXCESA-N; (12S,17S)-6-(piperazin-1-yl)-11-oxa-3,5-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),3,5-tetraen-4-amine; (-)-(7aS*,11aS*)-4-piperazin-1-yl-5,6,7a,8,9,10,11,11a-octahydro[1]benzofuro[2,3h]quinazolin-2-amine; (+/-)-(7aR*,11aR*)-5,6,7a,8,9,10,11,11a-Octahydro-4-(1-piperazinyl)-benzofuran[2,3-h]quinazolin-2-amine

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); 327.4
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C18H25N5O
  IUPAC Name: (7aR,11aR)-4-piperazin-1-yl-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-2-amine
  Canonical SMILES: C1CC[C@@H]2[C@H](C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N
  InChI: InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)/t11-,13+/m0/s1
  InChIKey: DJKJVWJQAVGLHJ-WCQYABFASA-N
• Cross-matching ID:
  PubChem CID: 44538833
  CAS Number: 1082954-71-9
  TTD ID: D0F9QT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Inhibitor	[1]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Inhibitor	[1]
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Inhibitor	[1]
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]
C-C chemokine receptor type 1 (CCR1)	TTC24WT	CCR1_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Inhibitor	[1]
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Inhibitor	[1]
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Inhibitor	[1]

References

• [1] cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.