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ID: ALA4743813
Max Phase: Preclinical
Molecular Formula: C53H77N5O11
Molecular Weight: 960.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Standard InChI: InChI=1S/C53H77N5O11/c1-12-43-53(8,64)48(62)37(6)58(11)32-33(2)30-52(7,69-44(59)23-26-54-24-17-15-19-38-28-39-20-13-14-22-41(39)56-31-38)49(68-51-46(61)42(57(9)10)27-34(3)65-51)35(4)47(36(5)50(63)66-43)67-45(60)29-40-21-16-18-25-55-40/h13-14,16,18,20-22,25,28,31,33-37,42-43,46-49,51,54,61-62,64H,12,17,23-24,26-27,29-30,32H2,1-11H3/t33-,34-,35+,36-,37-,42+,43-,46-,47+,48-,49-,51+,52-,53-/m1/s1
Standard InChI Key: MPQONADMDXYQNT-SUZFXASJSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 Activities
Staphylococcus aureus 210822 Activities
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Haemophilus influenzae 8812 Activities
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Staphylococcus epidermidis 22802 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterococcus faecalis 29875 Activities
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Acinetobacter baumannii 41033 Activities
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Enterobacter cloacae 7976 Activities
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Klebsiella aerogenes 4963 Activities
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Shigella 221 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 960.22 | Molecular Weight (Monoisotopic): 959.5620 | AlogP: 4.68 | #Rotatable Bonds: 13 |
| Polar Surface Area: 202.34 | Molecular Species: BASE | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 9.88 | CX LogP: 5.62 | CX LogD: -0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 69 | QED Weighted: 0.08 | Np Likeness Score: 0.81 |
References
| 1. Fan BZ,Hiasa H,Lv W,Brody S,Yang ZY,Aldrich C,Cushman M,Liang JH. (2020) Design, synthesis and structure-activity relationships of novel 15-membered macrolides: Quinolone/quinoline-containing sidechains tethered to the C-6 position of azithromycin acylides., 193 [PMID:32200200] [10.1016/j.ejmech.2020.112222] |
Source
Source(1):