2-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-N-(9-oxo-9H-fluoren-3-yl)-acetamide

ID: ALA62166

Chembl Id: CHEMBL62166

PubChem CID: 9868487

Max Phase: Preclinical

Molecular Formula: C27H24N4O3

Molecular Weight: 452.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C27H24N4O3/c32-25(28-17-9-10-21-22(15-17)19-5-1-2-6-20(19)26(21)33)16-30-13-11-18(12-14-30)31-24-8-4-3-7-23(24)29-27(31)34/h1-10,15,18H,11-14,16H2,(H,28,32)(H,29,34)

Standard InChI Key:  ZWPVDHAWHOQDPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA62166

   2-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-N-(9-oxo-9H-fluoren-3-yl)-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: 452.51

Molecular Weight (Monoisotopic): 452.1848

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 6.33

CX LogP: 3.94

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.29

References

1. Kordik CP, Reitz AB..  (1999)  Pharmacological treatment of obesity: therapeutic strategies.,  42  (2): [PMID:9925722] [10.1021/jm980521l]

2. Kordik CP, Luo C, Zanoni BC, Dax SL, McNally JJ, Lovenberg TW, Wilson SJ, Reitz AB..  (2001)  Aminopyrazoles with high affinity for the human neuropeptide Y5 receptor.,  11  (17): [PMID:11527715] [10.1016/s0960-894x(01)00448-6]

Source

Source(1):

• Scientific Literature