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2-(2-(2-hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-4-ol ID: ALA4878147
PubChem CID: 135471898
Max Phase: Preclinical
Molecular Formula: C12H12N4O2
Molecular Weight: 244.25
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(O)nc(NN=Cc2ccccc2O)n1
Standard InChI: InChI=1S/C12H12N4O2/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17/h2-7,17H,1H3,(H2,14,15,16,18)
Standard InChI Key: XVDNTAIBZHGIAL-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
7.1428 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1417 -7.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 -8.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5594 -7.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5565 -6.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8479 -6.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2627 -6.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2677 -8.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9748 -7.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6831 -8.1911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3902 -7.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0973 -8.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8038 -7.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8030 -6.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0897 -6.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3860 -6.9671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0855 -5.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5120 -8.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
4 8 1 0
8 9 2 3
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
15 17 1 0
13 18 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 244.25Molecular Weight (Monoisotopic): 244.0960AlogP: 1.64#Rotatable Bonds: 3Polar Surface Area: 90.63Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.75CX Basic pKa: 3.26CX LogP: 2.67CX LogD: 2.66Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.56Np Likeness Score: -1.58
References 1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R.. (2021) Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study., 44 [PMID:33991627 ] [10.1016/j.bmcl.2021.128109 ]