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ID: ALA2419636
Max Phase: Preclinical
Molecular Formula: C29H36N4O13
Molecular Weight: 648.62
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)C1OC[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C29H36N4O13/c1-9-10-5-6-11(31-13(35)7-33(45-4)28-21(37)12(34)8-46-28)20(36)15(10)22(38)16-14(9)23(39)18-19(32(2)3)24(40)17(27(30)43)26(42)29(18,44)25(16)41/h5-6,9,12,14,18-19,21,23,28,34,36-37,39-41,44H,7-8H2,1-4H3,(H2,30,43)(H,31,35)/t9-,12-,14+,18+,19-,21-,23-,28?,29-/m0/s1
Standard InChI Key: HUIGTUOWZGAVHL-SAWPYZDBSA-N
Associated Targets(Human)
IMR-90 216 Activities
A549 127892 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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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: 648.62 | Molecular Weight (Monoisotopic): 648.2279 | AlogP: -2.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 272.88 | Molecular Species: ACID | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.87 | CX Basic pKa: 7.78 | CX LogP: -5.71 | CX LogD: -6.21 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: 1.12 |
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):