N-[2-(5-Fluoro-1H-indol-3-yl)-ethyl]-acetamide

ID: ALA284521

Chembl Id: CHEMBL284521

Cas Number: 2806-01-1

PubChem CID: 699127

Max Phase: Preclinical

Molecular Formula: C12H13FN2O

Molecular Weight: 220.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCCc1c[nH]c2ccc(F)cc12

Standard InChI:  InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)

Standard InChI Key:  UDLASALUJLTGJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA284521

   N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

Molecule Features

Natural Product: Yes

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: 220.25

Molecular Weight (Monoisotopic): 220.1012

AlogP: 1.99

#Rotatable Bonds: 3

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -1.09

References

1. Rivara S, Mor M, Silva C, Zuliani V, Vacondio F, Spadoni G, Bedini A, Tarzia G, Lucini V, Pannacci M, Fraschini F, Plazzi PV..  (2003)  Three-dimensional quantitative structure-activity relationship studies on selected MT1 and MT2 melatonin receptor ligands: requirements for subtype selectivity and intrinsic activity modulation.,  46  (8): [PMID:12672242] [10.1021/jm020982d]

2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM..  (1998)  Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study.,  41  (20): [PMID:9748358] [10.1021/jm9810093]

3. Mahy W, Patel M, Steadman D, Woodward HL, Atkinson BN, Svensson F, Willis NJ, Flint A, Papatheodorou D, Zhao Y, Vecchia L, Ruza RR, Hillier J, Frew S, Monaghan A, Costa A, Bictash M, Walter MW, Jones EY, Fish PV..  (2020)  Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.,  63  (17): [PMID:32787107] [10.1021/acs.jmedchem.0c00660]

4. Bayle ED, Svensson F, Atkinson BN, Steadman D, Willis NJ, Woodward HL, Whiting P, Vincent JP, Fish PV..  (2021)  Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.,  64  (8.0): [PMID:33783220] [10.1021/acs.jmedchem.0c01974]

Source

Source(1):

• Scientific Literature