6-Bromo-1-((3-chlorophenyl)-(4-methylpiperidin-1-yl)-methyl)naphthalen-2-ol

ID: ALA3793269

Chembl Id: CHEMBL3793269

PubChem CID: 127031804

Max Phase: Preclinical

Molecular Formula: C23H23BrClNO

Molecular Weight: 444.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(C(c2cccc(Cl)c2)c2c(O)ccc3cc(Br)ccc23)CC1

Standard InChI:  InChI=1S/C23H23BrClNO/c1-15-9-11-26(12-10-15)23(17-3-2-4-19(25)14-17)22-20-7-6-18(24)13-16(20)5-8-21(22)27/h2-8,13-15,23,27H,9-12H2,1H3

Standard InChI Key:  ZPHLXHIWKZZTLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793269

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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: 444.80

Molecular Weight (Monoisotopic): 443.0652

AlogP: 6.78

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.01

CX Basic pKa: 9.94

CX LogP: 5.66

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.87

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