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ID: ALA2419806
Max Phase: Preclinical
Molecular Formula: C33H40F3N5O15
Molecular Weight: 803.70
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)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
Standard InChI: InChI=1S/C33H40F3N5O15/c1-9-10-5-6-11(38-13(43)7-41(55-4)30-19(39-31(53)33(34,35)36)26(49)22(45)12(8-42)56-30)21(44)15(10)23(46)16-14(9)24(47)18-20(40(2)3)25(48)17(29(37)52)28(51)32(18,54)27(16)50/h5-6,9,12,14,18-20,22,24,26,30,42,44-45,47-50,54H,7-8H2,1-4H3,(H2,37,52)(H,38,43)(H,39,53)/t9-,12+,14+,18+,19+,20-,22+,24-,26+,30+,32-/m0/s1
Standard InChI Key: GQBLGKWQGMJKAL-HYZWEKLTSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 803.70 | Molecular Weight (Monoisotopic): 803.2473 | AlogP: -3.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 322.21 | Molecular Species: ACID | HBA: 17 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.87 | CX Basic pKa: 7.81 | CX LogP: -6.13 | CX LogD: -7.10 |
| Aromatic Rings: 1 | Heavy Atoms: 56 | QED Weighted: 0.07 | Np Likeness Score: 0.96 |
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):