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ID: ALA5196658
Max Phase: Preclinical
Molecular Formula: C51H75FN6O12
Molecular Weight: 983.19
Associated Items:
Representations
Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN3CCN(c4cc5c(cc4F)c(=O)c(C(N)=O)cn5C4CC4)CC3)C(=O)O[C@]12C
Standard InChI: InChI=1S/C51H75FN6O12/c1-12-39-51(8)44(29(4)40(59)27(2)25-50(7,66-11)45(30(5)41(60)31(6)47(64)68-39)69-48-43(62)38(54(9)10)22-28(3)67-48)57(49(65)70-51)17-13-16-55-18-20-56(21-19-55)37-24-36-33(23-35(37)52)42(61)34(46(53)63)26-58(36)32-14-15-32/h23-24,26-32,38-39,43-45,48,62H,12-22,25H2,1-11H3,(H2,53,63)/t27-,28-,29+,30+,31-,38+,39-,43-,44-,45-,48+,50-,51-/m1/s1
Standard InChI Key: VCMTXVRRCQAVPU-TZHQRQDLSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 Activities
Streptococcus pyogenes 16140 Activities
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Staphylococcus aureus 210822 Activities
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Haemophilus influenzae 8812 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 983.19 | Molecular Weight (Monoisotopic): 982.5427 | AlogP: 4.29 | #Rotatable Bonds: 12 |
| Polar Surface Area: 212.71 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 7.66 | CX LogP: 4.87 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 70 | QED Weighted: 0.22 | Np Likeness Score: 0.42 |
References
| 1. Liu XP, Lv W, Zhao F, Ding J, Zhang JR, Xue F, Zhang JZ, Liu LY, Cushman M, Li Y, Liang JH.. (2022) Design and synthesis of novel macrolones bridged with linkers from 11,12-positions of macrolides., 68 [PMID:35483593] [10.1016/j.bmcl.2022.128761] |
Source
Source(1):