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ID: ALA1612964
Max Phase: Preclinical
Molecular Formula: C18H22N4O3S
Molecular Weight: 374.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)N1CCCCCC1
Standard InChI: InChI=1S/C18H22N4O3S/c1-14-6-7-15(21-18(23)16-13-19-8-9-20-16)12-17(14)26(24,25)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23)
Standard InChI Key: HLNTTWHLMKLCJK-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: 374.47Molecular Weight (Monoisotopic): 374.1413AlogP: 2.60#Rotatable Bonds: 4Polar Surface Area: 92.26Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.42CX Basic pKa: CX LogP: 1.88CX LogD: 1.88Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.89Np Likeness Score: -2.33
References 1. PubChem BioAssay data set,
