| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376116
Max Phase: Preclinical
Molecular Formula: C14H14BrN3O6
Molecular Weight: 400.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
Standard InChI: InChI=1S/C14H14BrN3O6/c15-8-1-2-10-9(5-8)14(23-3-4-24-14)13(21)18(10)7-12(20)16-6-11(19)17-22/h1-2,5,22H,3-4,6-7H2,(H,16,20)(H,17,19)
Standard InChI Key: QZYGMPQOCGTULX-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 Activities)
HDAC1 Tclin Histone deacetylase (HDAC1 and HDAC2) (618 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 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: 400.19 | Molecular Weight (Monoisotopic): 399.0066 | AlogP: -0.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -1.02 |
References
| 1. Jin K, Zhang X, Ma C, Xu Y, Yuan Y, Xu W.. (2013) Novel indoline-2,3-dione derivatives as inhibitors of aminopeptidase N (APN)., 21 (9): [PMID:23510562] [10.1016/j.bmc.2012.06.024] |
| 2. Jin K, Li S, Li X, Zhang J, Xu W, Li X.. (2015) Design, synthesis and preliminary biological evaluation of indoline-2,3-dione derivatives as novel HDAC inhibitors., 23 (15): [PMID:26100440] [10.1016/j.bmc.2015.05.048] |
Source
Source(1):