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4-(4-Chloro-2-nitrophenylthio)aniline ID: ALA3359624
Chembl Id: CHEMBL3359624
PubChem CID: 14531504
Max Phase: Preclinical
Molecular Formula: C12H9ClN2O2S
Molecular Weight: 280.74
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C12H9ClN2O2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H,14H2
Standard InChI Key: HZBYBPWTEQRTGG-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
Calculated Properties Molecular Weight: 280.74Molecular Weight (Monoisotopic): 280.0073AlogP: 3.98#Rotatable Bonds: 3Polar Surface Area: 69.16Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.39CX LogP: 3.88CX LogD: 3.88Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.52Np Likeness Score: -1.78
References 1. García AM, Brea J, Morales-García JA, Perez DI, González A, Alonso-Gil S, Gracia-Rubio I, Ros-Simó C, Conde S, Cadavid MI, Loza MI, Perez-Castillo A, Valverde O, Martinez A, Gil C.. (2014) Modulation of cAMP-specific PDE without emetogenic activity: new sulfide-like PDE7 inhibitors., 57 (20): [PMID:25264825 ] [10.1021/jm501090m ]
