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

ID: ALA1213141

Chembl Id: CHEMBL1213141

PubChem CID: 21428857

Max Phase: Preclinical

Molecular Formula: C19H22N4O3

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccco1

Standard InChI:  InChI=1S/C19H22N4O3/c24-18(17-6-3-13-26-17)20-9-12-22-10-7-14(8-11-22)23-16-5-2-1-4-15(16)21-19(23)25/h1-6,13-14H,7-12H2,(H,20,24)(H,21,25)

Standard InChI Key:  VINUTNSITPWXDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213141

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

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: 354.41

Molecular Weight (Monoisotopic): 354.1692

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 83.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: 6.58

CX LogP: 1.15

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

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