4-Fluoro-cyclohexanecarboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-pyridin-2-yl-amide

ID: ALA38413

Chembl Id: CHEMBL38413

Cas Number: 223699-45-4

PubChem CID: 10048892

Max Phase: Preclinical

Molecular Formula: C25H33FN4O2

Molecular Weight: 440.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1

Standard InChI:  InChI=1S/C25H33FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-8,13,20-21H,9-12,14-19H2,1H3

Standard InChI Key:  JQSMVIQRTYWIED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA38413

   Fcway

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: 440.56

Molecular Weight (Monoisotopic): 440.2588

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 3.67

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.55

References

1. Lang L, Jagoda E, Schmall B, Vuong BK, Adams HR, Nelson DL, Carson RE, Eckelman WC..  (1999)  Development of fluorine-18-labeled 5-HT1A antagonists.,  42  (9): [PMID:10229627] [10.1021/jm980456f]

Source

Source(1):

• Scientific Literature