| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2419637
Max Phase: Preclinical
Molecular Formula: C25H30N4O10
Molecular Weight: 546.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONCC(=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
Standard InChI: InChI=1S/C25H30N4O10/c1-8-9-5-6-10(28-11(30)7-27-39-4)18(31)13(9)19(32)14-12(8)20(33)16-17(29(2)3)21(34)15(24(26)37)23(36)25(16,38)22(14)35/h5-6,8,12,16-17,20,27,31,33-35,38H,7H2,1-4H3,(H2,26,37)(H,28,30)/t8-,12+,16+,17-,20-,25-/m0/s1
Standard InChI Key: BJYZLQVUQXVZRN-XPEKFKQWSA-N
Associated Targets(Human)
IMR-90 216 Activities
A549 127892 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Escherichia coli 133304 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 |
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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: 546.53 | Molecular Weight (Monoisotopic): 546.1962 | AlogP: -1.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 231.98 | Molecular Species: ACID | HBA: 12 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 7.78 | CX LogP: -4.51 | CX LogD: -5.00 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: 1.36 |
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):