(S)-1-(5-fluoro-2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

ID: ALA4869288

Chembl Id: CHEMBL4869288

PubChem CID: 164621051

Max Phase: Preclinical

Molecular Formula: C22H18F2N6O3

Molecular Weight: 452.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@@H]1CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F

Standard InChI:  InChI=1S/C22H18F2N6O3/c23-14-5-2-1-4-13(14)12-30-19(16-7-9-33-28-16)10-17(27-30)20-25-11-15(24)21(26-20)29-8-3-6-18(29)22(31)32/h1-2,4-5,7,9-11,18H,3,6,8,12H2,(H,31,32)/t18-/m0/s1

Standard InChI Key:  UIOGDZOXIMSLLA-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4869288

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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: 452.42

Molecular Weight (Monoisotopic): 452.1408

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 110.17

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: 0.65

CX LogP: 4.44

CX LogD: 1.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.53

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