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CEFTAROLINE
ID: ALA4594371
Max Phase: Unknown
Molecular Formula: C22H20N8O5S4
Molecular Weight: 604.72
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): Ceftaroline | T 91825 | T-91825
Synonyms from Alternative Forms(3):
Canonical SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1
Standard InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1
Standard InChI Key: RGFBRLNVZCCMSV-BIRGHMBHSA-N
Associated Targets(Human)
Dopamine D1 receptor 9720 Activities
HERG 29587 Activities
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Dopamine transporter 10535 Activities
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Estrogen receptor alpha 17718 Activities
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Acetylcholinesterase 18204 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Mu opioid receptor 19785 Activities
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Monoamine oxidase A 11911 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Phosphodiesterase 3A 3309 Activities
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Dopamine D3 receptor 14368 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Thrombin 11687 Activities
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Thromboxane A2 receptor 5717 Activities
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Adenosine A3 receptor 15931 Activities
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Histamine H3 receptor 10389 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 1034 Activities
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Androgen Receptor 11781 Activities
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Progesterone receptor 8562 Activities
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Cyclooxygenase-1 9233 Activities
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Phosphodiesterase 4A 1943 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Associated Targets(non-human)
Penicillin-binding protein 1 21 Activities
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MecA 155 Activities
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Staphylococcus aureus 210822 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: Yes | 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: 604.72 | Molecular Weight (Monoisotopic): 604.0439 | AlogP: -0.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 179.70 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.62 | CX Basic pKa: 0.36 | CX LogP: -2.71 | CX LogD: -3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: -0.80 |
References
| 1. Unpublished dataset, |
| 2. Shalaby MW, Dokla EME, Serya RAT, Abouzid KAM.. (2020) Penicillin binding protein 2a: An overview and a medicinal chemistry perspective., 199 [PMID:32442851] [10.1016/j.ejmech.2020.112312] |
| 3. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |
Source
Source(2):