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

ID: ALA1213192

Chembl Id: CHEMBL1213192

PubChem CID: 25105708

Max Phase: Preclinical

Molecular Formula: C22H26N4O2S

Molecular Weight: 410.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1

Standard InChI:  InChI=1S/C22H26N4O2S/c27-21(16-29-18-6-2-1-3-7-18)23-12-15-25-13-10-17(11-14-25)26-20-9-5-4-8-19(20)24-22(26)28/h1-9,17H,10-16H2,(H,23,27)(H,24,28)

Standard InChI Key:  DBVPQUXUULCVDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213192

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

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: 410.54

Molecular Weight (Monoisotopic): 410.1776

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 70.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 6.69

CX LogP: 2.23

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.84

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