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ID: ALA4098639
Max Phase: Preclinical
Molecular Formula: C23H34O8
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)/C=C(\C)[C@@]23O[C@H]4[C@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]4C=C[C@H]13
Standard InChI: InChI=1S/C23H34O8/c1-10-7-11(2)23-15(14(9-29-4)22(28)30-20(10)16(25)8-24)6-5-13-17(23)18(26)12(3)19(27)21(13)31-23/h5-7,10,12-21,24-27H,8-9H2,1-4H3/b11-7+/t10-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+/m1/s1
Standard InChI Key: VQHBSPRDIQVOOD-MGBSWPCYSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Clostridium perfringens 1165 Activities
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Corynebacterium urealyticum 43 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Micrococcus luteus 7463 Activities
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Mycobacterium tuberculosis 203094 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus pyogenes 16140 Activities
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Bacteroides fragilis 1445 Activities
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Haemophilus influenzae 8812 Activities
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Klebsiella pneumoniae 43867 Activities
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Neisseria meningitidis 411 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: 438.52 | Molecular Weight (Monoisotopic): 438.2254 | AlogP: 0.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.22 | CX Basic pKa: | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: 2.13 |
References
| 1. Braña AF, Sarmiento-Vizcaíno A, Pérez-Victoria I, Otero L, Fernández J, Palacios JJ, Martín J, de la Cruz M, Díaz C, Vicente F, Reyes F, García LA, Blanco G.. (2017) Branimycins B and C, Antibiotics Produced by the Abyssal Actinobacterium Pseudonocardia carboxydivorans M-227., 80 (2): [PMID:28169531] [10.1021/acs.jnatprod.6b01107] |
Source
Source(1):