(4-hydroxy-7-isopropylbenzo[d]isoxazol-5-yl)(isoindolin-2-yl)methanone

ID: ALA4474770

Chembl Id: CHEMBL4474770

PubChem CID: 137287276

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12

Standard InChI:  InChI=1S/C19H18N2O3/c1-11(2)14-7-15(17(22)16-8-20-24-18(14)16)19(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3

Standard InChI Key:  MFZKTINXWPQHBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474770

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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: 322.36

Molecular Weight (Monoisotopic): 322.1317

AlogP: 3.81

#Rotatable Bonds: 2

Polar Surface Area: 66.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.71

References

1. Li L, Wang L, You QD, Xu XL..  (2020)  Heat Shock Protein 90 Inhibitors: An Update on Achievements, Challenges, and Future Directions.,  63  (5): [PMID:31663736] [10.1021/acs.jmedchem.9b00940]

2. Mishra SJ,Liu W,Beebe K,Banerjee M,Kent CN,Munthali V,Koren J,Taylor JA,Neckers LM,Holzbeierlein J,Blagg BSJ.  (2021)  The Development of Hsp90β-Selective Inhibitors to Overcome Detriments Associated with pan-Hsp90 Inhibition.,  64  (3.0): [PMID:33428418] [10.1021/acs.jmedchem.0c01700]

Source

Source(1):

• Scientific Literature