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ID: ALA5220214
Max Phase: Preclinical
Molecular Formula: C13H11Br4N7O2
Molecular Weight: 616.89
Associated Items:
Representations
Canonical SMILES: O=C(CCn1cc(CCn2nnc3c(Br)c(Br)c(Br)c(Br)c32)nn1)NO
Standard InChI: InChI=1S/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-22-24(13)4-1-6-5-23(21-18-6)3-2-7(25)20-26/h5,26H,1-4H2,(H,20,25)
Standard InChI Key: DOZCESCGXZIPTR-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
MCF7 (126967 Activities)
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Jurkat (10389 Activities)
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HaCaT (4069 Activities)
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CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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Associated Targets(non-human)
L1210 (27553 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: 0.56 | CX LogP: 3.49 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.19 | Np Likeness Score: -1.25 |
References
| 1. 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] |
Source
Source(1):