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SID121283276 ID: ALA1904209
Chembl Id: CHEMBL1904209
PubChem CID: 334410
Max Phase: Preclinical
Molecular Formula: C19H18N6O4
Molecular Weight: 334.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)O.Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc([N+](=O)[O-])c2)n1
Standard InChI: InChI=1S/C17H14N6O2.C2H4O2/c18-16-15-12-6-7-22(9-10-2-1-3-11(8-10)23(24)25)14(12)5-4-13(15)20-17(19)21-16;1-2(3)4/h1-8H,9H2,(H4,18,19,20,21);1H3,(H,3,4)
Standard InChI Key: UFFKDOLCUFDMQB-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: 334.34Molecular Weight (Monoisotopic): 334.1178AlogP: 2.71#Rotatable Bonds: 3Polar Surface Area: 125.89Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.98CX LogP: 3.03CX LogD: 3.01Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.44Np Likeness Score: -1.59
References 1. PubChem BioAssay data set, 2. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876 ] [10.1016/j.ejmech.2020.112268 ]
