5-(4,6-dihydroxy-4'-methyl-[1,1'-biphenyl]-3-yl)-N-ethyl-4-(4-(piperidin-1-ylmethyl)phenyl)isoxazole-3-carboxamide

ID: ALA5205337

Chembl Id: CHEMBL5205337

PubChem CID: 168296187

Max Phase: Preclinical

Molecular Formula: C31H33N3O4

Molecular Weight: 511.62

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1

Standard InChI:  InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(23-13-9-21(10-14-23)19-34-15-5-4-6-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)22-11-7-20(2)8-12-22/h7-14,17-18,35-36H,3-6,15-16,19H2,1-2H3,(H,32,37)

Standard InChI Key:  YHRIMGSVCKPAJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205337

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 511.62

Molecular Weight (Monoisotopic): 511.2471

AlogP: 6.13

#Rotatable Bonds: 7

Polar Surface Area: 98.83

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.07

CX Basic pKa: 9.61

CX LogP: 4.38

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.67

References

1. Yin W, Wu T, Liu L, Jiang H, Zhang Y, Cui H, Sun Y, Qin Q, Sun Y, Gao Z, Zhao L, Su X, Zhao D, Cheng M..  (2022)  Species-Selective Targeting of Fungal Hsp90: Design, Synthesis, and Evaluation of Novel 4,5-Diarylisoxazole Derivatives for the Combination Treatment of Azole-Resistant Candidiasis.,  65  (7.0): [PMID:35298171] [10.1021/acs.jmedchem.1c01991]

Source

Source(1):

• Scientific Literature