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ID: ALA4071614
Max Phase: Preclinical
Molecular Formula: C24H36O9
Molecular Weight: 468.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](O)CO)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O
Standard InChI: InChI=1S/C24H36O9/c1-11-7-12(2)24-16(14(9-30-3)23(29)32-21(11)17(26)8-25)6-5-13-18(24)19(27)15(10-31-4)20(28)22(13)33-24/h5-7,11,13-22,25-28H,8-10H2,1-4H3/b12-7+/t11-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24+/m1/s1
Standard InChI Key: QXNYWMIZBZITLF-YVOJUGOUSA-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: 468.54 | Molecular Weight (Monoisotopic): 468.2359 | AlogP: -0.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: -1.24 | CX LogD: -1.24 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: 2.06 |
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):