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ID: ALA5191682
Max Phase: Preclinical
Molecular Formula: C13H11Br4N7O2
Molecular Weight: 616.89
Associated Items:
Representations
Canonical SMILES: O=C(CCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1)NO
Standard InChI: InChI=1S/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-24(20-13)4-1-6-5-23(22-18-6)3-2-7(25)21-26/h5,26H,1-4H2,(H,21,25)
Standard InChI Key: VQSJAPRQBZTRFP-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
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MCF7 (126967 Activities)
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Jurkat (10389 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 616.89 | Molecular Weight (Monoisotopic): 612.7708 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 0.53 | CX LogP: 3.56 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.19 | Np Likeness Score: -1.10 |
References
| 1. Vaidya GN, Rana P, Venkatesh A, Chatterjee DR, Contractor D, Satpute DP, Nagpure M, Jain A, Kumar D.. (2021) Paradigm shift of "classical" HDAC inhibitors to "hybrid" HDAC inhibitors in therapeutic interventions., 209 [PMID:33143937] [10.1016/j.ejmech.2020.112844] |
| 2. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA.. (2021) Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors., 209 [PMID:33077264] [10.1016/j.ejmech.2020.112904] |
| 3. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
Source
Source(1):