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1-((Morpholin-4-yl)-(thiophen-2-yl)-methyl)naphthalen-2-ol
ID: ALA3793976
Chembl Id: CHEMBL3793976
PubChem CID: 11313367
Max Phase: Preclinical
Molecular Formula: C19H19NO2S
Molecular Weight: 325.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Oc1ccc2ccccc2c1C(c1cccs1)N1CCOCC1
Standard InChI: InChI=1S/C19H19NO2S/c21-16-8-7-14-4-1-2-5-15(14)18(16)19(17-6-3-13-23-17)20-9-11-22-12-10-20/h1-8,13,19,21H,9-12H2
Standard InChI Key: WNUGMTOWTQIAIH-UHFFFAOYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 325.43 | Molecular Weight (Monoisotopic): 325.1136 | AlogP: 4.03 | #Rotatable Bonds: 3 |
Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.64 | CX Basic pKa: 7.62 | CX LogP: 3.65 | CX LogD: 3.44 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.17 |
References
1. Roman G, Năstasă V, Bostănaru AC, Mareş M.. (2016) Antibacterial activity of Mannich bases derived from 2-naphthols, aromatic aldehydes and secondary aliphatic amines., 26 (10): [PMID:27040660] [10.1016/j.bmcl.2016.03.098] |