ID: ALA100746
Chembl Id: CHEMBL100746
PubChem CID: 44330941
Max Phase: Preclinical
Molecular Formula: C20H23F2NO7
Molecular Weight: 427.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1c(F)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F
Standard InChI: InChI=1S/C20H23F2NO7/c1-3-4-28-17-11(21)6-10(7-12(17)22)5-9(2)20(27)23-13-14(24)16(26)19-18(15(13)25)29-8-30-19/h3,5-7,13-16,18-19,24-26H,1,4,8H2,2H3,(H,23,27)/b9-5-/t13-,14+,15-,16-,18+,19-/m1/s1
Standard InChI Key: DZUFZTWIFVPYII-WVFFAVMRSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 427.40 | Molecular Weight (Monoisotopic): 427.1443 | AlogP: 0.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.58 | CX Basic pKa: ┄ | CX LogP: 0.77 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 0.53 |
| 1. Hecker SJ, Cooper CB, Blair KT, Lilley SC, Minich ML, Werner KM. (1993) Semisynthetic modification of hygromycin A. 2. synthesis and antibacterial activity of aryl analogs., 3 (2): [10.1016/S0960-894X(01)80895-7] |
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