ID: ALA4535710
Chembl Id: CHEMBL4535710
PubChem CID: 155548004
Max Phase: Preclinical
Molecular Formula: C39H65NO14
Molecular Weight: 771.94
Molecule Type: Unknown
Associated Items:
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](CC=O)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/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/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: QRPHLEPFYLNRDA-QPBDJTTJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 771.94 | Molecular Weight (Monoisotopic): 771.4405 | AlogP: 1.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 199.98 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 7.24 | CX LogP: 1.86 | CX LogD: 1.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 54 | QED Weighted: 0.17 | Np Likeness Score: 1.85 |
| 1. Budragchaa T, Westermann B, Wessjohann LA.. (2019) Multicomponent synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and their activity against gram-negative bacteria., 27 (15): [PMID:31229422] [10.1016/j.bmc.2019.05.046] |
Source(1):
