N-(4-amino-4'-fluorobiphenyl-3-yl)tetrahydro-2H-pyran-4-carboxamide

ID: ALA3828396

Chembl Id: CHEMBL3828396

Cas Number: 1404559-91-6

PubChem CID: 71465631

Max Phase: Preclinical

Molecular Formula: C18H19FN2O2

Molecular Weight: 314.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1

Standard InChI:  InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)

Standard InChI Key:  ZFCDNONWGMYBHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828396

   N-(4-Amino-4'-Fluoro[1,1'-Biphenyl]-3-Yl)oxane-4-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: 314.36

Molecular Weight (Monoisotopic): 314.1431

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.68

CX Basic pKa: 3.06

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.25

References

1. Wagner FF, Weïwer M, Steinbacher S, Schomburg A, Reinemer P, Gale JP, Campbell AJ, Fisher SL, Zhao WN, Reis SA, Hennig KM, Thomas M, Müller P, Jefson MR, Fass DM, Haggarty SJ, Zhang YL, Holson EB..  (2016)  Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.,  24  (18): [PMID:27377864] [10.1016/j.bmc.2016.06.040]

2. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann.  (2023)  Using ChEMBL to complement schistosome drug discovery,  [10.6019/CHEMBL5096127]

Source

Source(2):

• Scientific Literature
• Cardiff Schistosomiasis Dataset 2023