| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4228166
Max Phase: Preclinical
Molecular Formula: C38H61Cl3N8O6
Molecular Weight: 722.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C38H58N8O6.3ClH/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52;;;/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50);3*1H/t32-,33+;;;/m0.../s1
Standard InChI Key: YOLVQYSUPOOWMX-NATWCHRGSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase (6747 Activities)
MCF7 (126967 Activities)
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KDM1A Tchem Lysine-specific histone demethylase 1A/REST corepressor (5 Activities)
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HDAC1 Tclin HDAC1/REST corepressor 3 (5 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 722.93 | Molecular Weight (Monoisotopic): 722.4479 | AlogP: 3.29 | #Rotatable Bonds: 27 |
| Polar Surface Area: 215.81 | Molecular Species: BASE | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 10.78 | CX LogP: -0.83 | CX LogD: -6.67 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.04 | Np Likeness Score: -0.35 |
References
| 1. Milelli A, Marchetti C, Turrini E, Catanzaro E, Mazzone R, Tomaselli D, Fimognari C, Tumiatti V, Minarini A.. (2018) Novel polyamine-based Histone deacetylases-Lysine demethylase 1 dual binding inhibitors., 28 (6): [PMID:29496367] [10.1016/j.bmcl.2018.02.034] |
Source
Source(1):