7-Methoxy-1-((4-methylpiperidin-1-yl)-(naphthalen-1-yl)-methyl)naphthalen-2-ol

ID: ALA3792947

Chembl Id: CHEMBL3792947

PubChem CID: 127028203

Max Phase: Preclinical

Molecular Formula: C28H29NO2

Molecular Weight: 411.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2ccc(O)c(C(c3cccc4ccccc34)N3CCC(C)CC3)c2c1

Standard InChI:  InChI=1S/C28H29NO2/c1-19-14-16-29(17-15-19)28(24-9-5-7-20-6-3-4-8-23(20)24)27-25-18-22(31-2)12-10-21(25)11-13-26(27)30/h3-13,18-19,28,30H,14-17H2,1-2H3

Standard InChI Key:  XIXHZKJAINAOFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792947

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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: 411.55

Molecular Weight (Monoisotopic): 411.2198

AlogP: 6.53

#Rotatable Bonds: 4

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.76

CX Basic pKa: 11.34

CX LogP: 4.95

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.36

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