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ID: ALA1276315
Max Phase: Preclinical
Molecular Formula: C17H18N4O6
Molecular Weight: 374.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PNU-286607
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1
Standard InChI: InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)
Standard InChI Key: DJZPHYIXNUOVJU-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Staphylococcus epidermidis (22802 Activities)
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Streptococcus pneumoniae (31063 Activities)
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Streptococcus pyogenes (16140 Activities)
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Enterococcus faecalis (29875 Activities)
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Enterococcus faecium (13803 Activities)
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Haemophilus influenzae (8812 Activities)
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Moraxella catarrhalis (3334 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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Mus musculus (284745 Activities)
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MC9 (107 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: 374.35 | Molecular Weight (Monoisotopic): 374.1226 | AlogP: 0.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 130.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.47 |
References
| 1. Miller AA, Bundy GL, Mott JE, Skepner JE, Boyle TP, Harris DW, Hromockyj AE, Marotti KR, Zurenko GE, Munzner JB, Sweeney MT, Bammert GF, Hamel JC, Ford CW, Zhong WZ, Graber DR, Martin GE, Han F, Dolak LA, Seest EP, Ruble JC, Kamilar GM, Palmer JR, Banitt LS, Hurd AR, Barbachyn MR.. (2008) Discovery and characterization of QPT-1, the progenitor of a new class of bacterial topoisomerase inhibitors., 52 (8): [PMID:18519725] [10.1128/aac.00247-08] |
Source
Source(1):