N-(2-(benzylamino)-1-(6-hydroxynaphthalen-2-yl)ethyl)-N-hexylacetamide

ID: ALA4753228

Chembl Id: CHEMBL4753228

PubChem CID: 162653923

Max Phase: Preclinical

Molecular Formula: C27H34N2O2

Molecular Weight: 418.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCN(C(C)=O)C(CNCc1ccccc1)c1ccc2cc(O)ccc2c1

Standard InChI:  InChI=1S/C27H34N2O2/c1-3-4-5-9-16-29(21(2)30)27(20-28-19-22-10-7-6-8-11-22)25-13-12-24-18-26(31)15-14-23(24)17-25/h6-8,10-15,17-18,27-28,31H,3-5,9,16,19-20H2,1-2H3

Standard InChI Key:  MBOMRTUHJQMZQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753228

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.58

Molecular Weight (Monoisotopic): 418.2620

AlogP: 5.81

#Rotatable Bonds: 11

Polar Surface Area: 52.57

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.82

CX Basic pKa: 8.72

CX LogP: 5.20

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.41

References

1. Iyer, Malliga R., Wood, Casey M., Kunos, George.  (2020)  Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors,  11  (10): [PMID:33479618] [10.1039/d0md00210k]

Source

Source(1):

• Scientific Literature