3-(3-(5-fluoro-4-(piperazin-1-yl)pyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazol-5-yl)isoxazole

ID: ALA4849006

Chembl Id: CHEMBL4849006

PubChem CID: 86267519

Max Phase: Preclinical

Molecular Formula: C21H19F2N7O

Molecular Weight: 423.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCNCC3)n2)cc1-c1ccon1

Standard InChI:  InChI=1S/C21H19F2N7O/c22-15-4-2-1-3-14(15)13-30-19(17-5-10-31-28-17)11-18(27-30)20-25-12-16(23)21(26-20)29-8-6-24-7-9-29/h1-5,10-12,24H,6-9,13H2

Standard InChI Key:  GYVAATAOTQYJNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4849006

   3-[2-[(2-Fluorophenyl)methyl]-5-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-3-yl]-1,2-oxazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.43

Molecular Weight (Monoisotopic): 423.1619

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 84.90

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 3.78

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.81

References

1. Rennie GR, Barden TC, Bernier SG, Carvalho A, Deming R, Germano P, Hudson C, Im GJ, Iyengar RR, Jia L, Jung J, Kim E, Lee TW, Mermerian A, Moore J, Nakai T, Perl NR, Tobin J, Zimmer DP, Renhowe PA..  (2021)  Discovery of CYR715: A novel carboxylic acid-containing soluble guanylate cyclase stimulator.,  40  [PMID:33662540] [10.1016/j.bmcl.2021.127886]

Source

Source(1):

• Scientific Literature