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SID26727474 ID: ALA1412666
Chembl Id: CHEMBL1412666
Cas Number: 126395-05-9
PubChem CID: 2804210
Max Phase: Preclinical
Molecular Formula: C11H7ClN2O2S
Molecular Weight: 266.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccn1
Standard InChI: InChI=1S/C11H7ClN2O2S/c12-8-4-5-10(9(7-8)14(15)16)17-11-3-1-2-6-13-11/h1-7H
Standard InChI Key: HQYNUUOLXDFUHF-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: 266.71Molecular Weight (Monoisotopic): 265.9917AlogP: 3.79#Rotatable Bonds: 3Polar Surface Area: 56.03Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.56CX LogP: 4.08CX LogD: 4.08Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.63Np Likeness Score: -2.19
References 1. PubChem BioAssay data set, 2. 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 ]
