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TNP-ATP ID: ALA1163419
Chembl Id: CHEMBL1163419
PubChem CID: 5287422
Max Phase: Preclinical
Molecular Formula: C16H16N8O19P3-
Molecular Weight: 717.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
Standard InChI: InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/t7-,11-,12-,15-/m1/s1
Standard InChI Key: LQZBDVDATBCNNN-UHEGPQQHSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 717.26Molecular Weight (Monoisotopic): 716.9750AlogP: -1.09#Rotatable Bonds: 10Polar Surface Area: 392.54Molecular Species: ACIDHBA: 20HBD: 5#RO5 Violations: 2HBA (Lipinski): 27HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: -5.89CX Basic pKa: 4.92CX LogP: -7.62CX LogD: -12.88Aromatic Rings: 2Heavy Atoms: 46QED Weighted: 0.08Np Likeness Score: 0.71
References 1. Jacobson KA, Jarvis MF, Williams M.. (2002) Purine and pyrimidine (P2) receptors as drug targets., 45 (19): [PMID:12213051 ] [10.1021/jm020046y ] 2. Zeinyeh W, Xia H, Lawton P, Radix S, Marminon C, Nebois P, Walchshofer N.. (2010) Synthesis and modulation properties of imidazo[4,5-b]pyridin-7-one and indazole-4,7-dione derivatives towards the Cryptosporidium parvum CpABC3 transporter., 45 (6): [PMID:20207054 ] [10.1016/j.ejmech.2010.02.033 ] 3. PubChem BioAssay data set, 4. Hernandez-Olmos V, Abdelrahman A, El-Tayeb A, Freudendahl D, Weinhausen S, Müller CE.. (2012) N-substituted phenoxazine and acridone derivatives: structure-activity relationships of potent P2X4 receptor antagonists., 55 (22): [PMID:23075067 ] [10.1021/jm300845v ]