1-(5-Methyl-2-phenyl-2H-pyrazol-3-yl)-3-phenyl-urea

ID: ALA86962

Chembl Id: CHEMBL86962

Cas Number: 337975-77-6

PubChem CID: 736191

Max Phase: Preclinical

Molecular Formula: C17H16N4O

Molecular Weight: 292.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C17H16N4O/c1-13-12-16(21(20-13)15-10-6-3-7-11-15)19-17(22)18-14-8-4-2-5-9-14/h2-12H,1H3,(H2,18,19,22)

Standard InChI Key:  KJTYQAYFNWYLFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA86962

   1-(5-Methyl-2-phenyl-2H-pyrazol-3-yl)-3-phenyl-urea

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: 292.34

Molecular Weight (Monoisotopic): 292.1324

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: 2.21

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.19

References

1. Tominaga Y, Jorgensen WL..  (2004)  General model for estimation of the inhibition of protein kinases using Monte Carlo simulations.,  47  (10): [PMID:15115396] [10.1021/jm0304358]

2. Regan J, Breitfelder S, Cirillo P, Gilmore T, Graham AG, Hickey E, Klaus B, Madwed J, Moriak M, Moss N, Pargellis C, Pav S, Proto A, Swinamer A, Tong L, Torcellini C..  (2002)  Pyrazole urea-based inhibitors of p38 MAP kinase: from lead compound to clinical candidate.,  45  (14): [PMID:12086485] [10.1021/jm020057r]

3. PubChem BioAssay data set, 

4. Wen W, Wu W, Romaine IM, Kaufmann K, Du Y, Sulikowski GA, Weaver CD, Lindsley CW..  (2013)  Discovery of 'molecular switches' within a GIRK activator scaffold that afford selective GIRK inhibitors.,  23  (16): [PMID:23838260] [10.1016/j.bmcl.2013.06.023]

5. Ramos-Hunter SJ, Engers DW, Kaufmann K, Du Y, Lindsley CW, Weaver CD, Sulikowski GA..  (2013)  Discovery and SAR of a novel series of GIRK1/2 and GIRK1/4 activators.,  23  (18): [PMID:23916258] [10.1016/j.bmcl.2013.07.002]

6. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]

7. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21