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4-(2-(4-Benzhydrylpiperazin-1-yl)ethyl)-N-hydroxybenzamide ID: ALA5172611
PubChem CID: 168271166
Max Phase: Preclinical
Molecular Formula: C26H29N3O2
Molecular Weight: 415.54
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NO)c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C26H29N3O2/c30-26(27-31)24-13-11-21(12-14-24)15-16-28-17-19-29(20-18-28)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25,31H,15-20H2,(H,27,30)
Standard InChI Key: CJSCFEBBGAGVJI-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
-3.7119 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 -0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 -0.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
6 5 1 0
6 7 1 0
8 7 1 0
8 9 1 0
9 10 1 0
10 11 2 0
12 11 1 0
12 13 1 0
13 14 1 0
15 14 1 0
13 16 2 0
12 17 2 0
17 18 1 0
18 9 2 0
6 19 1 0
19 20 1 0
20 3 1 0
21 2 1 0
21 22 1 0
23 22 2 0
24 23 1 0
25 24 2 0
26 25 1 0
21 26 2 0
1 27 1 0
28 27 2 0
29 28 1 0
30 29 2 0
31 30 1 0
1 31 2 0
M END Associated Targets(Human) Associated Targets(non-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: 415.54Molecular Weight (Monoisotopic): 415.2260AlogP: 3.76#Rotatable Bonds: 7Polar Surface Area: 55.81Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.24CX Basic pKa: 8.12CX LogP: 4.14CX LogD: 3.58Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -0.97
References 1. Hashimoto K, Ide S, Arata M, Nakata A, Ito A, Ito TK, Kudo N, Lin B, Nunomura K, Tsuganezawa K, Yoshida M, Nagaoka Y, Sumiyoshi T.. (2022) Discovery of Benzylpiperazine Derivatives as CNS-Penetrant and Selective Histone Deacetylase 6 Inhibitors., 13 (7.0): [PMID:35859864 ] [10.1021/acsmedchemlett.2c00081 ]