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RELOMYCIN
ID: ALA298283
Max Phase: Phase
Molecular Formula: C46H79NO17
Molecular Weight: 918.13
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): AM-684-BETA
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Standard InChI: InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
Standard InChI Key: QDAVFUSCCPXZTE-VMXQISHHSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecium 13803 Activities
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Haemophilus influenzae 8812 Activities
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Clostridioides difficile 2968 Activities
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Clostridium perfringens 1165 Activities
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Clostridium septicum 114 Activities
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Collinsella aerofaciens 60 Activities
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Peptoniphilus asaccharolyticus 368 Activities
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Anaerococcus prevotii 218 Activities
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Peptostreptococcus anaerobius 347 Activities
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Cutibacterium acnes 887 Activities
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Bacteroides fragilis 1445 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Prevotella melaninogenica 262 Activities
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Phocaeicola vulgatus 440 Activities
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Eikenella corrodens 24 Activities
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Fusobacterium 20 Activities
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Fusobacterium necrophorum 183 Activities
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Chlamydia trachomatis 699 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: 918.13 | Molecular Weight (Monoisotopic): 917.5348 | AlogP: 1.63 | #Rotatable Bonds: 13 |
| Polar Surface Area: 241.83 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 7.90 | CX LogP: 2.36 | CX LogD: 1.74 |
| Aromatic Rings: 0 | Heavy Atoms: 64 | QED Weighted: 0.14 | Np Likeness Score: 1.86 |
References
| 1. Kirst HA, Toth JE, Debono M, Willard KE, Truedell BA, Ott JL, Counter FT, Felty-Duckworth AM, Pekarek RS.. (1988) Synthesis and evaluation of tylosin-related macrolides modified at the aldehyde function: a new series of orally effective antibiotics., 31 (8): [PMID:3398001] [10.1021/jm00403a025] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
Source
Source(2):