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

ID: ALA3794449

Chembl Id: CHEMBL3794449

PubChem CID: 127028188

Max Phase: Preclinical

Molecular Formula: C26H24BrNO

Molecular Weight: 446.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2cc(Br)ccc2c1C(c1cccc2ccccc12)N1CCCCC1

Standard InChI:  InChI=1S/C26H24BrNO/c27-20-12-13-22-19(17-20)11-14-24(29)25(22)26(28-15-4-1-5-16-28)23-10-6-8-18-7-2-3-9-21(18)23/h2-3,6-14,17,26,29H,1,4-5,15-16H2

Standard InChI Key:  ZMBUFZKCMZXHNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794449

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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: 446.39

Molecular Weight (Monoisotopic): 445.1041

AlogP: 7.04

#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: 7.75

CX Basic pKa: 11.39

CX LogP: 5.59

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -0.55

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