N-(1-(benzofuran-5-ylmethyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide

ID: ALA216554

Chembl Id: CHEMBL216554

PubChem CID: 11711452

Max Phase: Preclinical

Molecular Formula: C24H21FN2O4

Molecular Weight: 420.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(Cc2ccc3occc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1

Standard InChI:  InChI=1S/C24H21FN2O4/c25-17-2-3-19-20(28)13-23(31-22(19)12-17)24(29)26-18-5-8-27(9-6-18)14-15-1-4-21-16(11-15)7-10-30-21/h1-4,7,10-13,18H,5-6,8-9,14H2,(H,26,29)

Standard InChI Key:  INKLXDAZBDXKOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216554

   N-(1-(benzofuran-5-ylmethyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide

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: 420.44

Molecular Weight (Monoisotopic): 420.1485

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 75.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.47

CX LogP: 2.77

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.01

References

1. Iyengar RR, Lynch JK, Mulhern MM, Judd AS, Freeman JC, Gao J, Souers AJ, Zhao G, Wodka D, Doug Falls H, Brodjian S, Dayton BD, Reilly RM, Swanson S, Su Z, Martin RL, Leitza ST, Houseman KA, Diaz G, Collins CA, Sham HL, Kym PR..  (2007)  An evaluation of 3,4-methylenedioxy phenyl replacements in the aminopiperidine chromone class of MCHr1 antagonists.,  17  (4): [PMID:17234405] [10.1016/j.bmcl.2006.11.065]

Source

Source(1):

• Scientific Literature