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ID: ALA2419805
Max Phase: Preclinical
Molecular Formula: C33H45N5O11
Molecular Weight: 687.75
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]1CC[C@H](N(C)C)[C@@H](C)O1
Standard InChI: InChI=1S/C33H45N5O11/c1-13-15-8-9-16(35-18(39)12-38(48-7)19-11-10-17(36(3)4)14(2)49-19)26(40)21(15)27(41)22-20(13)28(42)24-25(37(5)6)29(43)23(32(34)46)31(45)33(24,47)30(22)44/h8-9,13-14,17,19-20,24-25,28,40,42-44,47H,10-12H2,1-7H3,(H2,34,46)(H,35,39)/t13-,14+,17-,19+,20+,24+,25-,28-,33-/m0/s1
Standard InChI Key: WLIIRRSLUNWTNE-DQHSBORUSA-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: 687.75 | Molecular Weight (Monoisotopic): 687.3116 | AlogP: -0.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 235.66 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.87 | CX Basic pKa: 9.31 | CX LogP: -4.66 | CX LogD: -4.54 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: 0.99 |
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):