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ID: ALA2376110
Max Phase: Preclinical
Molecular Formula: C13H13BrN2O5
Molecular Weight: 357.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)NO
Standard InChI: InChI=1S/C13H13BrN2O5/c14-8-2-3-10-9(6-8)13(20-4-1-5-21-13)12(18)16(10)7-11(17)15-19/h2-3,6,19H,1,4-5,7H2,(H,15,17)
Standard InChI Key: HUWXZVUKEYDYCI-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 Activities)
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ANPEP Tchem Aminopeptidase N (863 Activities)
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Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 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: 357.16 | Molecular Weight (Monoisotopic): 356.0008 | AlogP: 0.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -0.84 |
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] |
Source
Source(1):