| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1778047
Max Phase: Preclinical
Molecular Formula: C38H71NO13
Molecular Weight: 749.98
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[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
Standard InChI: InChI=1S/C38H71NO13/c1-13-27-38(10,46)32(43)23(5)29(41)20(2)17-37(9,45)33(52-35-30(42)26(16-21(3)49-35)39(11)14-15-40)24(6)31(25(7)34(44)50-27)51-28-19-36(8,47-12)18-22(4)48-28/h20-33,35,40-43,45-46H,13-19H2,1-12H3/t20-,21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32-,33-,35+,36+,37-,38-/m1/s1
Standard InChI Key: YPNNHAAJVYNNJH-ZYSXJUQQSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Motilin receptor 232 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Streptococcus pneumoniae 31063 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 749.98 | Molecular Weight (Monoisotopic): 749.4925 | AlogP: 1.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 197.07 | Molecular Species: BASE | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 8.90 | CX LogP: 1.92 | CX LogD: 0.41 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.19 | Np Likeness Score: 1.54 |
References
| 1. Liu Y, Carreras CW, Claypool M, Myles DC, Shaw SJ.. (2011) The role of the 4''-hydroxyl on motilin agonist potency in the 9-dihydroerythromycin series., 21 (12): [PMID:21570844] [10.1016/j.bmcl.2011.04.078] |
Source
Source(1):