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N'-Butyl-2-naphthohydrazide ID: ALA4742345
PubChem CID: 53984721
Max Phase: Preclinical
Molecular Formula: C15H18N2O
Molecular Weight: 242.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCNNC(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C15H18N2O/c1-2-3-10-16-17-15(18)14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11,16H,2-3,10H2,1H3,(H,17,18)
Standard InChI Key: KAROTAWAKPGPJD-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
11.6381 -12.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6381 -11.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9234 -10.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2086 -11.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2086 -12.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9234 -12.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3488 -12.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0636 -12.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3488 -13.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0636 -13.7926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7784 -13.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4891 -13.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2039 -13.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9187 -13.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4829 -10.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4836 -10.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2041 -9.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9240 -10.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
4 5 2 0
1 6 2 0
5 6 1 0
1 7 1 0
9 10 1 0
7 8 2 0
7 9 1 0
11 12 1 0
12 13 1 0
13 14 1 0
10 11 1 0
3 18 1 0
3 4 1 0
4 15 1 0
15 16 2 0
16 17 1 0
17 18 2 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
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: 242.32Molecular Weight (Monoisotopic): 242.1419AlogP: 2.87#Rotatable Bonds: 5Polar Surface Area: 41.13Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.87CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.62Np Likeness Score: -0.93
References 1. McClure JJ,Zhang C,Inks ES,Peterson YK,Li J,Chou CJ. (2016) Development of Allosteric Hydrazide-Containing Class I Histone Deacetylase Inhibitors for Use in Acute Myeloid Leukemia., 59 (21): [PMID:27754681 ] [10.1021/acs.jmedchem.6b01385 ]