ID: ALA4548290
Chembl Id: CHEMBL4548290
PubChem CID: 148582670
Max Phase: Preclinical
Molecular Formula: C18H19NO3
Molecular Weight: 297.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
Standard InChI: InChI=1S/C18H19NO3/c1-3-4-5-9-19-17(20)14-10-12-7-6-8-16(22-2)13(12)11-15(14)18(19)21/h6-8,10-11H,3-5,9H2,1-2H3
Standard InChI Key: MZAVKZMDFJXDLM-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 297.35 | Molecular Weight (Monoisotopic): 297.1365 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| 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: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.40 |
| 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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