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ID: ALA2414098
Max Phase: Preclinical
Molecular Formula: C14H18BrN3O2
Molecular Weight: 340.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
Standard InChI: InChI=1S/C14H18BrN3O2/c15-10-7-8-11-12(9-10)17-13(16-11)5-3-1-2-4-6-14(19)18-20/h7-9,20H,1-6H2,(H,16,17)(H,18,19)
Standard InChI Key: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MIA PaCa-2 5949 Activities
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NCI-H69 709 Activities
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NCI-H295R 47 Activities
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A2780 11979 Activities
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Histone deacetylase 11 967 Activities
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Histone deacetylase 10 801 Activities
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Histone deacetylase 9 708 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 7 1047 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 5 941 Activities
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Histone deacetylase 4 2328 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 1 10854 Activities
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SK-OV-3 52876 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 340.22 | Molecular Weight (Monoisotopic): 339.0582 | AlogP: 3.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 6.12 | CX LogP: 2.94 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: -0.85 |
References
| 1. Wang T, Sepulveda M, Gonzales P, Gately S.. (2013) Identification of novel HDAC inhibitors through cell based screening and their evaluation as potential anticancer agents., 23 (17): [PMID:23906422] [10.1016/j.bmcl.2013.07.001] |
Source
Source(1):