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ID: ALA5200583
Max Phase: Preclinical
Molecular Formula: C34H34F6N6O8
Molecular Weight: 540.62
Associated Items:
Representations
Canonical SMILES: CN(C)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)C)c(=O)c4c5[nH]c6ccccc6[nH]c5c(c1=O)c2c34.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H32N6O4.2C2HF3O2/c1-33(2)13-7-15-35-27(37)17-11-12-18-22-21(17)23(29(35)39)25-26(32-20-10-6-5-9-19(20)31-25)24(22)30(40)36(28(18)38)16-8-14-34(3)4;2*3-2(4,5)1(6)7/h5-6,9-12,31-32H,7-8,13-16H2,1-4H3;2*(H,6,7)
Standard InChI Key: HHTRNPJQROWTKB-UHFFFAOYSA-N
Associated Targets(non-human)
Acinetobacter baumannii (41033 Activities)
Enterobacter cloacae (7976 Activities)
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Klebsiella aerogenes (4963 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Salmonella enterica (1497 Activities)
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Bacillus cereus (7522 Activities)
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Enterococcus faecalis (29875 Activities)
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Enterococcus faecium (13803 Activities)
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Staphylococcus aureus (210822 Activities)
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Staphylococcus epidermidis (22802 Activities)
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DNA (609 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: 540.62 | Molecular Weight (Monoisotopic): 540.2485 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.20 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: 4.51 | CX LogD: 0.73 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.41 |
References
| 1. Cebrián R, Belmonte-Reche E, Pirota V, de Jong A, Morales JC, Freccero M, Doria F, Kuipers OP.. (2022) G-Quadruplex DNA as a Target in Pathogenic Bacteria: Efficacy of an Extended Naphthalene Diimide Ligand and Its Mode of Action., 65 (6.0): [PMID:34928608] [10.1021/acs.jmedchem.1c01905] |
Source
Source(1):