| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4763420
Max Phase: Preclinical
Molecular Formula: C31H30N6O6
Molecular Weight: 582.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
Standard InChI: InChI=1S/C31H30N6O6/c32-21-7-1-2-8-22(21)35-28(40)18-11-13-19(14-12-18)34-25(38)10-3-4-17-33-23-9-5-6-20-27(23)31(43)37(30(20)42)24-15-16-26(39)36-29(24)41/h1-2,5-9,11-14,24,33H,3-4,10,15-17,32H2,(H,34,38)(H,35,40)(H,36,39,41)
Standard InChI Key: CDVJLYDZKYPQJI-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1 10854 Activities
Histone deacetylase 2 3971 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 735 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cereblon/Histone deacetylase 1 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 582.62 | Molecular Weight (Monoisotopic): 582.2227 | AlogP: 3.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 179.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 3.24 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: -0.83 |
References
| 1. Cao F,de Weerd S,Chen D,Zwinderman MRH,van der Wouden PE,Dekker FJ. (2020) Induced protein degradation of histone deacetylases 3 (HDAC3) by proteolysis targeting chimera (PROTAC)., 208 [PMID:32971411] [10.1016/j.ejmech.2020.112800] |
Source
Source(1):