| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193136
Max Phase: Preclinical
Molecular Formula: C27H31N3O2
Molecular Weight: 429.56
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1ccc(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)
Standard InChI Key: SFMNWYGDIXMZNK-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 429.56 | Molecular Weight (Monoisotopic): 429.2416 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 8.24 | CX LogP: 4.57 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.96 |
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] |
Source
Source(1):