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1-[2-Amino-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-3-carboxamide ID: ALA4582507
Chembl Id: CHEMBL4582507
PubChem CID: 134211338
Max Phase: Preclinical
Molecular Formula: C18H16Cl2N6O
Molecular Weight: 403.27
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)C1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
Standard InChI: InChI=1S/C18H16Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-18(22)25-16(10)24-17(11)26-5-4-9(8-26)15(21)27/h1-3,6-7,9H,4-5,8H2,(H2,21,27)(H2,22,23,24,25)
Standard InChI Key: JSOMOZXPIOLBHE-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 403.27Molecular Weight (Monoisotopic): 402.0763AlogP: 2.89#Rotatable Bonds: 3Polar Surface Area: 111.02Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.48CX LogP: 2.92CX LogD: 2.92Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: -1.10
References 1. Andrews LD, Kane TR, Dozzo P, Haglund CM, Hilderbrandt DJ, Linsell MS, Machajewski T, McEnroe G, Serio AW, Wlasichuk KB, Neau DB, Pakhomova S, Waldrop GL, Sharp M, Pogliano J, Cirz RT, Cohen F.. (2019) Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase., 62 (16): [PMID:31306011 ] [10.1021/acs.jmedchem.9b00625 ]