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

ID: ALA4852892

Chembl Id: CHEMBL4852892

PubChem CID: 90445789

Max Phase: Preclinical

Molecular Formula: C23H20F2N6O3

Molecular Weight: 466.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)[C@@H]1CCCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F

Standard InChI:  InChI=1S/C23H20F2N6O3/c24-15-6-2-1-5-14(15)13-31-20(17-8-10-34-29-17)11-18(28-31)21-26-12-16(25)22(27-21)30-9-4-3-7-19(30)23(32)33/h1-2,5-6,8,10-12,19H,3-4,7,9,13H2,(H,32,33)/t19-/m0/s1

Standard InChI Key:  RIMBTYWIIXDBJD-IBGZPJMESA-N

Associated Targets(Human)

GUCY1B1 Tclin Soluble guanylate cyclase (679 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 466.45Molecular Weight (Monoisotopic): 466.1565AlogP: 3.77#Rotatable Bonds: 6
Polar Surface Area: 110.17Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.72CX Basic pKa: 0.65CX LogP: 4.86CX LogD: 1.52
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.46Np Likeness Score: -1.50

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