4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-isoxazol-3-yl-pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

ID: ALA4866089

Chembl Id: CHEMBL4866089

PubChem CID: 90446249

Max Phase: Preclinical

Molecular Formula: C21H18F2N6O3S

Molecular Weight: 472.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1

Standard InChI:  InChI=1S/C21H18F2N6O3S/c22-15-4-2-1-3-14(15)13-29-19(17-5-8-32-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-6-9-33(30,31)10-7-28/h1-5,8,11-12H,6-7,9-10,13H2

Standard InChI Key:  BNKCFSQOTBKGJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4866089

   4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

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: 472.48

Molecular Weight (Monoisotopic): 472.1129

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 107.01

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.02

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.99

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