7-Methoxy-1-((pyridin-2-yl)-(piperidin-1-yl)-methyl)naphthalen-2-ol

ID: ALA3793261

Chembl Id: CHEMBL3793261

PubChem CID: 127029149

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2ccc(O)c(C(c3ccccn3)N3CCC(C)CC3)c2c1

Standard InChI:  InChI=1S/C23H26N2O2/c1-16-10-13-25(14-11-16)23(20-5-3-4-12-24-20)22-19-15-18(27-2)8-6-17(19)7-9-21(22)26/h3-9,12,15-16,23,26H,10-11,13-14H2,1-2H3

Standard InChI Key:  IAHSMIHINPJUKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793261

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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: 362.47

Molecular Weight (Monoisotopic): 362.1994

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 45.59

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.97

CX Basic pKa: 9.75

CX LogP: 3.20

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.67

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