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1-((5-Bromothiophen-2-yl)-(4-methylpiperidin-1-yl)-methyl)naphthalen-2-ol
ID: ALA3793306
Chembl Id: CHEMBL3793306
PubChem CID: 127028874
Max Phase: Preclinical
Molecular Formula: C21H22BrNOS
Molecular Weight: 416.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1CCN(C(c2ccc(Br)s2)c2c(O)ccc3ccccc23)CC1
Standard InChI: InChI=1S/C21H22BrNOS/c1-14-10-12-23(13-11-14)21(18-8-9-19(22)25-18)20-16-5-3-2-4-15(16)6-7-17(20)24/h2-9,14,21,24H,10-13H2,1H3
Standard InChI Key: KCOFMSWKUXIXJA-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: 416.38 | Molecular Weight (Monoisotopic): 415.0605 | AlogP: 6.19 | #Rotatable Bonds: 3 |
Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.95 | CX Basic pKa: 9.28 | CX LogP: 5.40 | CX LogD: 4.95 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.85 |
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] |