| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA491254
Max Phase: Preclinical
Molecular Formula: C15H20BrN3O3
Molecular Weight: 370.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCC(=O)NN/C=C/c1ccccc1Br)NO
Standard InChI: InChI=1S/C15H20BrN3O3/c16-13-7-5-4-6-12(13)10-11-17-18-14(20)8-2-1-3-9-15(21)19-22/h4-7,10-11,17,22H,1-3,8-9H2,(H,18,20)(H,19,21)/b11-10+
Standard InChI Key: NAHBVLURQCSLAK-ZHACJKMWSA-N
Associated Targets(Human)
MM1.S 1111 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone deacetylase 41 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 |
|---|
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: 370.25 | Molecular Weight (Monoisotopic): 369.0688 | AlogP: 2.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 1.81 | CX LogP: 2.12 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.31 | Np Likeness Score: -0.51 |
References
| 1. Patel V, Mazitschek R, Coleman B, Nguyen C, Urgaonkar S, Cortese J, Barker RH, Greenberg E, Tang W, Bradner JE, Schreiber SL, Duraisingh MT, Wirth DF, Clardy J.. (2009) Identification and characterization of small molecule inhibitors of a class I histone deacetylase from Plasmodium falciparum., 52 (8): [PMID:19317450] [10.1021/jm801654y] |
Source
Source(1):