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

ID: ALA1213100

Chembl Id: CHEMBL1213100

PubChem CID: 25105711

Max Phase: Preclinical

Molecular Formula: C28H26F2N4O3

Molecular Weight: 504.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C28H26F2N4O3/c29-21-9-5-19(6-10-21)26(35)33(27(36)20-7-11-22(30)12-8-20)18-17-32-15-13-23(14-16-32)34-25-4-2-1-3-24(25)31-28(34)37/h1-12,23H,13-18H2,(H,31,37)

Standard InChI Key:  WHRKLVVTDBQKSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213100

   4-Fluoro-N-(4-fluorobenzoyl)-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)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: 504.54

Molecular Weight (Monoisotopic): 504.1973

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 78.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.90

CX Basic pKa: 6.91

CX LogP: 4.22

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.16

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