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4-(4-oxo-3-(8-(4-oxo-2-(4-(sulfonatooxy)phenyl)quinazolin-3(4H)-yl)octyl)-3,4-dihydroquinazolin-2-yl)phenyl sulfate disodium ID: ALA5285595
Chembl Id: CHEMBL5285595
Max Phase: Preclinical
Molecular Formula: C36H32N4Na2O10S2
Molecular Weight: 746.82
Associated Items:
Names and Identifiers Canonical SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
Standard InChI: InChI=1S/C36H34N4O10S2.2Na/c41-35-29-11-5-7-13-31(29)37-33(25-15-19-27(20-16-25)49-51(43,44)45)39(35)23-9-3-1-2-4-10-24-40-34(38-32-14-8-6-12-30(32)36(40)42)26-17-21-28(22-18-26)50-52(46,47)48;;/h5-8,11-22H,1-4,9-10,23-24H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
Standard InChI Key: MTPNICAVQWHUMX-UHFFFAOYSA-L
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 746.82Molecular Weight (Monoisotopic): 746.1716AlogP: 5.84#Rotatable Bonds: 15Polar Surface Area: 196.98Molecular Species: ACIDHBA: 12HBD: 2#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: -2.81CX Basic pKa: 4.83CX LogP: 7.06CX LogD: 2.06Aromatic Rings: 6Heavy Atoms: 52QED Weighted: 0.09Np Likeness Score: -0.31
References 1. Boothello RS, Sankaranarayanan NV, Afosah DK, Karuturi R, Al-Horani RA, Desai UR.. (2020) Studies on fragment-based design of allosteric inhibitors of human factor XIa., 28 (23.0): [PMID:32992249 ] [10.1016/j.bmc.2020.115762 ]
