ID: ALA4516452
Chembl Id: CHEMBL4516452
PubChem CID: 155540140
Max Phase: Preclinical
Molecular Formula: C16H15NO3
Molecular Weight: 269.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O
Standard InChI: InChI=1S/C16H15NO3/c1-9(2)17-15(18)12-7-10-5-4-6-14(20-3)11(10)8-13(12)16(17)19/h4-9H,1-3H3
Standard InChI Key: RYIRFVWUYMMMOM-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 269.30 | Molecular Weight (Monoisotopic): 269.1052 | AlogP: 2.85 | #Rotatable Bonds: 2 |
| 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: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.39 |
| 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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