6-Bromo-1-((piperidin-1-yl)-(thiophen-2-yl)-methyl)naphthalen-2-ol

ID: ALA3793092

Chembl Id: CHEMBL3793092

PubChem CID: 127031213

Max Phase: Preclinical

Molecular Formula: C20H20BrNOS

Molecular Weight: 402.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2cc(Br)ccc2c1C(c1cccs1)N1CCCCC1

Standard InChI:  InChI=1S/C20H20BrNOS/c21-15-7-8-16-14(13-15)6-9-17(23)19(16)20(18-5-4-12-24-18)22-10-2-1-3-11-22/h4-9,12-13,20,23H,1-3,10-11H2

Standard InChI Key:  AJWQLWVAXUCYKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793092

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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

Calculated Properties

Molecular Weight: 402.36

Molecular Weight (Monoisotopic): 401.0449

AlogP: 5.94

#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: 8.01

CX Basic pKa: 10.29

CX LogP: 4.58

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.04

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]

Source

Source(1):

• Scientific Literature