2-(4-benzyl-3-ethoxy-5-methyl-1H-pyrazol-1-yl)-5-methylpyridine

ID: ALA3409265

Chembl Id: CHEMBL3409265

PubChem CID: 118430565

Max Phase: Preclinical

Molecular Formula: C19H21N3O

Molecular Weight: 307.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1nn(-c2ccc(C)cn2)c(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C19H21N3O/c1-4-23-19-17(12-16-8-6-5-7-9-16)15(3)22(21-19)18-11-10-14(2)13-20-18/h5-11,13H,4,12H2,1-3H3

Standard InChI Key:  WFQATVRWXDCIHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3409265

   2-(4-Benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-methylpyridine

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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.61

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.57

References

1. Munier-Lehmann H, Lucas-Hourani M, Guillou S, Helynck O, Zanghi G, Noel A, Tangy F, Vidalain PO, Janin YL..  (2015)  Original 2-(3-alkoxy-1H-pyrazol-1-yl)pyrimidine derivatives as inhibitors of human dihydroorotate dehydrogenase (DHODH).,  58  (2): [PMID:25558988] [10.1021/jm501446r]

2. Lucas-Hourani M, Munier-Lehmann H, El Mazouni F, Malmquist NA, Harpon J, Coutant EP, Guillou S, Helynck O, Noel A, Scherf A, Phillips MA, Tangy F, Vidalain PO, Janin YL..  (2015)  Original 2-(3-Alkoxy-1H-pyrazol-1-yl)azines Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH).,  58  (14): [PMID:26079043] [10.1021/acs.jmedchem.5b00606]

Source

Source(1):

• Scientific Literature