| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4228572
Max Phase: Preclinical
Molecular Formula: C34H51Cl2N7O6
Molecular Weight: 651.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C34H49N7O6.2ClH/c35-29-23-28(29)24-9-13-26(14-10-24)40-32(44)18-17-30(42)37-21-5-19-36-20-6-22-38-34(46)25-11-15-27(16-12-25)39-31(43)7-3-1-2-4-8-33(45)41-47;;/h9-16,28-29,36,47H,1-8,17-23,35H2,(H,37,42)(H,38,46)(H,39,43)(H,40,44)(H,41,45);2*1H/t28-,29+;;/m0../s1
Standard InChI Key: YDDOAPQWJXNTGN-KKXMJGKMSA-N
Associated Targets(Human)
HDAC1 Tclin HDAC1/REST corepressor 3 (5 Activities)
HDAC1 Tclin Histone deacetylase (6747 Activities)
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MCF7 (126967 Activities)
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KDM1A Tchem Lysine-specific histone demethylase 1A/REST corepressor (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: 651.81 | Molecular Weight (Monoisotopic): 651.3744 | AlogP: 2.92 | #Rotatable Bonds: 22 |
| Polar Surface Area: 203.78 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 10.22 | CX LogP: -0.77 | CX LogD: -4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.05 | Np Likeness Score: -0.38 |
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):