| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3415627
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O3
Molecular Weight: 359.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
Standard InChI: InChI=1S/C18H18ClN3O3/c1-18(20-14-6-2-12(3-7-14)16(23)21-25)10-11-22(17(18)24)15-8-4-13(19)5-9-15/h2-9,20,25H,10-11H2,1H3,(H,21,23)
Standard InChI Key: JMBODOHYRWZQEW-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 6 20808 Activities
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 8 4516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 1/2/3/6 89 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: 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: 359.81 | Molecular Weight (Monoisotopic): 359.1037 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 1.02 | CX LogP: 2.21 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.88 |
References
| 1. Lin X, Chen W, Qiu Z, Guo L, Zhu W, Li W, Wang Z, Zhang W, Zhang Z, Rong Y, Zhang M, Yu L, Zhong S, Zhao R, Wu X, Wong JC, Tang G.. (2015) Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors., 58 (6): [PMID:25734520] [10.1021/jm502011f] |
Source
Source(1):