N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)hexadecanamide

ID: ALA1213193

Chembl Id: CHEMBL1213193

PubChem CID: 25105697

Max Phase: Preclinical

Molecular Formula: C30H50N4O2

Molecular Weight: 498.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1

Standard InChI:  InChI=1S/C30H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)31-22-25-33-23-20-26(21-24-33)34-28-18-16-15-17-27(28)32-30(34)36/h15-18,26H,2-14,19-25H2,1H3,(H,31,35)(H,32,36)

Standard InChI Key:  WBYNNXAAHMFJJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213193

   N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)palmitamide

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: 498.76

Molecular Weight (Monoisotopic): 498.3934

AlogP: 6.56

#Rotatable Bonds: 18

Polar Surface Area: 70.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.90

CX Basic pKa: 6.95

CX LogP: 6.72

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.95

References

1. Scott SA, Selvy PE, Buck JR, Cho HP, Criswell TL, Thomas AL, Armstrong MD, Arteaga CL, Lindsley CW, Brown HA..  (2009)  Design of isoform-selective phospholipase D inhibitors that modulate cancer cell invasiveness.,  5  (2): [PMID:19136975] [10.1038/nchembio.140]

Source

Source(1):

• Scientific Literature