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ID: ALA1328523
Max Phase: Preclinical
Molecular Formula: C21H16ClN5O5S
Molecular Weight: 485.91
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12
Standard InChI: InChI=1S/C21H16ClN5O5S/c1-12-3-2-4-16-19(12)23-21(28)20(16)25-24-17-10-9-15(11-18(17)27(29)30)33(31,32)26-14-7-5-13(22)6-8-14/h2-11,23,26,28H,1H3
Standard InChI Key: CWZJULANKCPANY-UHFFFAOYSA-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
Properties Molecular Weight: 485.91Molecular Weight (Monoisotopic): 485.0561AlogP: 5.96#Rotatable Bonds: 6Polar Surface Area: 150.05Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 6.53CX Basic pKa: CX LogP: 5.81CX LogD: 4.72Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.17Np Likeness Score: -1.63
References 1. PubChem BioAssay data set,
