ID: ALA4435985
Chembl Id: CHEMBL4435985
PubChem CID: 155511597
Max Phase: Preclinical
Molecular Formula: C20H15NO3
Molecular Weight: 317.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O
Standard InChI: InChI=1S/C20H15NO3/c1-24-18-9-5-8-14-10-16-17(11-15(14)18)20(23)21(19(16)22)12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
Standard InChI Key: LXZHQBFFYAUHLX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.34 | Molecular Weight (Monoisotopic): 317.1052 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.54 |
| 1. Jin C, Alenazy R, Wang Y, Mowla R, Qin Y, Tan JQE, Modi ND, Gu X, Polyak SW, Venter H, Ma S.. (2019) Design, synthesis and evaluation of a series of 5-methoxy-2,3-naphthalimide derivatives as AcrB inhibitors for the reversal of bacterial resistance., 29 (7): [PMID:30755336] [10.1016/j.bmcl.2019.02.003] |
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