| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441931
Max Phase: Preclinical
Molecular Formula: C47H82N2O17
Molecular Weight: 947.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[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]2OC(=O)O[C@@]21C
Standard InChI: InChI=1S/C47H82N2O17/c1-18-30-47(11)39(65-44(55)66-47)24(4)33(50)22(2)20-45(9,56-16)38(63-42-35(52)29(48(12)13)19-23(3)58-42)25(5)37(26(6)41(54)61-30)62-31-21-46(10,57-17)40(28(8)59-31)64-43-36(53)32(49(14)15)34(51)27(7)60-43/h22-32,34-40,42-43,51-53H,18-21H2,1-17H3/t22-,23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,34-,35-,36-,37+,38-,39-,40+,42+,43+,45+,46-,47-/m1/s1
Standard InChI Key: DVSPGOWGVRQMND-MYUSQYHVSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 Activities
Streptococcus pyogenes 16140 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 947.17 | Molecular Weight (Monoisotopic): 946.5613 | AlogP: 3.04 | #Rotatable Bonds: 11 |
| Polar Surface Area: 219.91 | Molecular Species: BASE | HBA: 19 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 8.83 | CX LogP: 4.80 | CX LogD: 2.52 |
| Aromatic Rings: 0 | Heavy Atoms: 66 | QED Weighted: 0.25 | Np Likeness Score: 1.40 |
References
| 1. Zhu D, Xu Y, Liu Y, Chen X, Zhao Z, Lei P.. (2013) Synthesis of 4″-O-desosaminyl clarithromycin derivatives and their anti-bacterial activities., 23 (23): [PMID:24139585] [10.1016/j.bmcl.2013.09.083] |
Source
Source(1):