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4-((2-chlorophenyl)amino)-6-((6-methylpyridin-2-yl)amino)nicotinamide ID: ALA5270549
Chembl Id: CHEMBL5270549
Max Phase: Preclinical
Molecular Formula: C18H16ClN5O
Molecular Weight: 353.81
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
Standard InChI: InChI=1S/C18H16ClN5O/c1-11-5-4-8-16(22-11)24-17-9-15(12(10-21-17)18(20)25)23-14-7-3-2-6-13(14)19/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
Standard InChI Key: OYWNKAAPXTYEBN-UHFFFAOYSA-N
Associated Targets(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: 353.81Molecular Weight (Monoisotopic): 353.1043AlogP: 4.02#Rotatable Bonds: 5Polar Surface Area: 92.93Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.08CX Basic pKa: 5.98CX LogP: 4.49CX LogD: 4.48Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.64Np Likeness Score: -1.55
References 1. Thoma G, Vangrevelinghe E, Luneau A, Piechon P, Beerli C, Zerwes HG.. (2023) Novel Concept for Super-Soft Topical Drugs: Deactivation by an Enzyme-Induced Switch into an Inactive Conformation., 14 (6): [PMID:37312861 ] [10.1021/acsmedchemlett.3c00169 ]
