(3aR,4R,7S,7aR)-N-(1H-indazol-5-yl)-3-(5-(3-(trifluoromethyl)phenyl)pyridin-3-yl)-4,5,6,7-tetrahydro-4,7-methanobenzo[d]isoxazole-7a(3aH)-carboxamide

ID: ALA5201480

PubChem CID: 168291815

Max Phase: Preclinical

Molecular Formula: C28H22F3N5O2

Molecular Weight: 517.51

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(C(F)(F)F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C28H22F3N5O2/c29-28(30,31)21-3-1-2-15(9-21)17-8-19(13-32-12-17)25-24-16-4-5-20(10-16)27(24,38-36-25)26(37)34-22-6-7-23-18(11-22)14-33-35-23/h1-3,6-9,11-14,16,20,24H,4-5,10H2,(H,33,35)(H,34,37)/t16-,20+,24-,27-/m1/s1

Standard InChI Key:  XTNQQSWZGOKXTN-CDOHHPMZSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5201480

    ---

Associated Targets(Human)

CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 517.51Molecular Weight (Monoisotopic): 517.1726AlogP: 5.80#Rotatable Bonds: 4
Polar Surface Area: 92.26Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.99CX Basic pKa: 3.82CX LogP: 4.83CX LogD: 4.83
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.36Np Likeness Score: -0.84

References

1. Yin L, Pan Y, Xue Y, Chen X, You T, Huang J, Xu Q, Hu Q..  (2022)  Design, Synthesis, and Biological Evaluations of Pyridyl 4,5,6,7-Tetrahydro-4,7-Methanobenzo[d]isoxazoles as Potent and Selective Inhibitors of 11β-Hydroxylase.,  65  (17.0): [PMID:35975976] [10.1021/acs.jmedchem.2c01037]

Source