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ID: ALA4551310
Max Phase: Preclinical
Molecular Formula: C20H24N6O2
Molecular Weight: 380.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1
Standard InChI: InChI=1S/C20H24N6O2/c1-25(2)12-6-11-21-19-20(22-14-15-7-4-3-5-8-15)23-17-10-9-16(26(27)28)13-18(17)24-19/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,21,24)(H,22,23)
Standard InChI Key: NWTZCDRRAOMCIO-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.45 | Molecular Weight (Monoisotopic): 380.1961 | AlogP: 3.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.22 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 3.18 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.48 |
References
| 1. Ahammed KS, Pal R, Chakraborty J, Kanungo A, Purnima PS, Dutta S.. (2019) DNA Structural Alteration Leading to Antibacterial Properties of 6-Nitroquinoxaline Derivatives., 62 (17): [PMID:31390524] [10.1021/acs.jmedchem.9b00599] |
| 2. Pal R, Chakraborty J, Mukhopadhyay TK, Kanungo A, Saha R, Chakraborty A, Patra D, Datta A, Dutta S.. (2022) Substituent effect of benzyl moiety in nitroquinoxaline small molecules upon DNA binding: Cumulative destacking of DNA nucleobases leading to histone eviction., 229 [PMID:34802835] [10.1016/j.ejmech.2021.113995] |
Source
Source(1):