1-((5-Bromothiophen-2-yl)-(piperidin-1-yl)-methyl)naphthalen-2-ol

ID: ALA3792613

Chembl Id: CHEMBL3792613

PubChem CID: 127028873

Max Phase: Preclinical

Molecular Formula: C20H20BrNOS

Molecular Weight: 402.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2ccccc2c1C(c1ccc(Br)s1)N1CCCCC1

Standard InChI:  InChI=1S/C20H20BrNOS/c21-18-11-10-17(24-18)20(22-12-4-1-5-13-22)19-15-7-3-2-6-14(15)8-9-16(19)23/h2-3,6-11,20,23H,1,4-5,12-13H2

Standard InChI Key:  NHHAQDIOXLTKKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792613

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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: 7.91

CX Basic pKa: 9.10

CX LogP: 5.20

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -0.88

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