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ID: ALA44093
Max Phase: Preclinical
Molecular Formula: C39H66N4O13
Molecular Weight: 798.97
Molecule Type: Small molecule
Associated Items:
Representations
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](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])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/C39H66N4O13/c1-11-29-26(19-52-39-37(51-10)36(50-9)33(48)24(6)54-39)16-20(2)12-13-27(44)21(3)17-25(14-15-41-42-40)35(22(4)28(45)18-30(46)55-29)56-38-34(49)31(43(7)8)32(47)23(5)53-38/h12-13,16,21-26,28-29,31-39,45,47-49H,11,14-15,17-19H2,1-10H3/b13-12+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1
Standard InChI Key: TUNHHUBXIOEPRW-NLGRAQRVSA-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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Streptococcus 3973 Activities
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Streptococcus sanguinis 314 Activities
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Streptococcus viridans 303 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: 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
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Properties
| Molecular Weight: 798.97 | Molecular Weight (Monoisotopic): 798.4626 | AlogP: 2.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 231.67 | Molecular Species: ACID | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.20 | CX Basic pKa: 7.94 | CX LogP: 2.72 | CX LogD: 1.96 |
| Aromatic Rings: 0 | Heavy Atoms: 56 | QED Weighted: 0.10 | Np Likeness Score: 1.71 |
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] |
Source
Source(1):