ID: ALA1652606
Chembl Id: CHEMBL1652606
PubChem CID: 135456161
Max Phase: Phase
Molecular Formula: C26H26N8O11S2
Molecular Weight: 690.67
Molecule Type: Small molecule
Associated Items:
Synonyms: Ceftobiprole medocaril | Ceftobiprole medocaril sodium | BAL-5788 | BAL-5788-001 | BAL5788 | BAL5788-001 | RO 65-5788 | RO-65-5788 | RO-655788
Synonyms from Alternative Forms(4): Ceftobiprole medocaril | BAL5788 | BAL5788-001 | RO 65-5788
Canonical SMILES: Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1
Standard InChI: InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15+/t13-,16-,22-/m1/s1
Standard InChI Key: HFTSMHTWUFCYMJ-FDNJTQOMSA-N
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| 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: Yes |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 690.67 | Molecular Weight (Monoisotopic): 690.1162 | AlogP: -0.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 264.30 | Molecular Species: ACID | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.19 | CX Basic pKa: 0.17 | CX LogP: -0.97 | CX LogD: -5.96 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: -0.36 |
| 1. Llarrull LI, Fisher JF, Mobashery S.. (2009) Molecular basis and phenotype of methicillin resistance in Staphylococcus aureus and insights into new beta-lactams that meet the challenge., 53 (10): [PMID:19470504] [10.1128/aac.00084-09] |
| 2. Unpublished dataset, |
Source(2):
