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3-(4-oxo-3-(2-(2-(4-oxo-2-(3-(sulfonatooxy)phenyl)quinazolin-3(4H)-yl)ethoxy)ethyl)-3,4-dihydroquinazolin-2-yl)phenyl sulfate disodium ID: ALA5282394
Chembl Id: CHEMBL5282394
Max Phase: Preclinical
Molecular Formula: C32H24N4Na2O11S2
Molecular Weight: 706.71
Associated Items:
Names and Identifiers Canonical SMILES: O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCOCCn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]
Standard InChI: InChI=1S/C32H26N4O11S2.2Na/c37-31-25-11-1-3-13-27(25)33-29(21-7-5-9-23(19-21)46-48(39,40)41)35(31)15-17-45-18-16-36-30(34-28-14-4-2-12-26(28)32(36)38)22-8-6-10-24(20-22)47-49(42,43)44;;/h1-14,19-20H,15-18H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
Standard InChI Key: RHWXXFKSVBDRAS-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: 706.71Molecular Weight (Monoisotopic): 706.1039AlogP: 3.52#Rotatable Bonds: 12Polar Surface Area: 206.21Molecular Species: ACIDHBA: 13HBD: 2#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: -2.65CX Basic pKa: 4.38CX LogP: 4.66CX LogD: -0.62Aromatic Rings: 6Heavy Atoms: 49QED Weighted: 0.14Np Likeness Score: -0.47
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 ]
