4-((1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)methyl)-N-(2-phenylpropyl)benzamide

ID: ALA561092

Chembl Id: CHEMBL561092

PubChem CID: 45267849

Max Phase: Preclinical

Molecular Formula: C30H34N2O3

Molecular Weight: 470.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C30H34N2O3/c1-22(26-5-3-2-4-6-26)19-31-30(33)27-10-7-23(8-11-27)17-24-13-15-32(16-14-24)20-25-9-12-28-29(18-25)35-21-34-28/h2-12,18,22,24H,13-17,19-21H2,1H3,(H,31,33)

Standard InChI Key:  FEELMJWVBBMMQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA561092

   4-((1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)methyl)-N-(2-phenylpropyl)benzamide

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: 470.61

Molecular Weight (Monoisotopic): 470.2569

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 5.71

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.83

References

1. Abu-Hammad A, Zalloum WA, Zalloum H, Abu-Sheikha G, Taha MO..  (2009)  Homology modeling of MCH1 receptor and validation by docking/scoring and protein-aligned CoMFA.,  44  (6): [PMID:19250717] [10.1016/j.ejmech.2009.01.031]

2. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature