| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2419632
Max Phase: Preclinical
Molecular Formula: C36H47N5O17
Molecular Weight: 821.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)C1O[C@H](CO)[C@@H](O)[C@H](OC(C)C(=O)O)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C36H47N5O17/c1-11-14-7-8-15(39-17(44)9-41(56-6)34-23(38-13(3)43)30(57-12(2)35(53)54)26(46)16(10-42)58-34)25(45)19(14)27(47)20-18(11)28(48)22-24(40(4)5)29(49)21(33(37)52)32(51)36(22,55)31(20)50/h7-8,11-12,16,18,22-24,26,28,30,34,42,45-46,48-50,55H,9-10H2,1-6H3,(H2,37,52)(H,38,43)(H,39,44)(H,53,54)/t11-,12?,16+,18+,22+,23+,24-,26+,28-,30+,34?,36-/m0/s1
Standard InChI Key: ASQTXDXTJQOMGF-BMSKDBONSA-N
Associated Targets(Human)
IMR-90 216 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 821.79 | Molecular Weight (Monoisotopic): 821.2967 | AlogP: -3.10 | #Rotatable Bonds: 12 |
| Polar Surface Area: 348.51 | Molecular Species: ACID | HBA: 18 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.79 | CX Basic pKa: 7.78 | CX LogP: -6.84 | CX LogD: -10.48 |
| Aromatic Rings: 1 | Heavy Atoms: 58 | QED Weighted: 0.06 | Np Likeness Score: 1.08 |
References
| 1. Zhang J, Ponomareva LV, Marchillo K, Zhou M, Andes DR, Thorson JS.. (2013) Synthesis and antibacterial activity of doxycycline neoglycosides., 76 (9): [PMID:23987662] [10.1021/np4003096] |
Source
Source(1):