SID3716479

ID: ALA1368561

Chembl Id: CHEMBL1368561

Cas Number: 535945-55-2

PubChem CID: 960704

Max Phase: Preclinical

Molecular Formula: C17H17FN2O

Molecular Weight: 284.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1

Standard InChI:  InChI=1S/C17H17FN2O/c18-14-5-3-4-13(12-14)17(21)19-15-6-8-16(9-7-15)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H,19,21)

Standard InChI Key:  DDAHKBSDPXTOGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1368561

   3-fluoro-N-(4-pyrrolidin-1-ylphenyl)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: 284.33

Molecular Weight (Monoisotopic): 284.1325

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays