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N-(4-(Pyridin-3-yloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine ID: ALA5206548
Chembl Id: CHEMBL5206548
PubChem CID: 168296072
Max Phase: Preclinical
Molecular Formula: C17H13N5O
Molecular Weight: 303.32
Associated Items:
Names and Identifiers Canonical SMILES: c1cncc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
Standard InChI: InChI=1S/C17H13N5O/c1-2-14(10-18-8-1)23-13-5-3-12(4-6-13)22-17-15-7-9-19-16(15)20-11-21-17/h1-11H,(H2,19,20,21,22)
Standard InChI Key: FPGAMDGKDCQFNH-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: 303.32Molecular Weight (Monoisotopic): 303.1120AlogP: 3.89#Rotatable Bonds: 4Polar Surface Area: 75.72Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.54CX Basic pKa: 5.83CX LogP: 2.83CX LogD: 2.82Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.60Np Likeness Score: -1.27
References 1. Nozal V, Martínez-González L, Gomez-Almeria M, Gonzalo-Consuegra C, Santana P, Chaikuad A, Pérez-Cuevas E, Knapp S, Lietha D, Ramírez D, Petralla S, Monti B, Gil C, Martín-Requero A, Palomo V, de Lago E, Martinez A, Martinez A.. (2022) TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy., 65 (2.0): [PMID:34978799 ] [10.1021/acs.jmedchem.1c01942 ]