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

ID: ALA3794029

Chembl Id: CHEMBL3794029

PubChem CID: 127028199

Max Phase: Preclinical

Molecular Formula: C27H26BrNO

Molecular Weight: 460.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(C(c2cccc3ccccc23)c2c(O)ccc3cc(Br)ccc23)CC1

Standard InChI:  InChI=1S/C27H26BrNO/c1-18-13-15-29(16-14-18)27(24-8-4-6-19-5-2-3-7-22(19)24)26-23-11-10-21(28)17-20(23)9-12-25(26)30/h2-12,17-18,27,30H,13-16H2,1H3

Standard InChI Key:  MWNPEHHOFOXEBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794029

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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: 460.42

Molecular Weight (Monoisotopic): 459.1198

AlogP: 7.28

#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: 7.76

CX Basic pKa: 11.57

CX LogP: 5.88

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.54

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