(+/-)-2-((2-Oxo-2H-chromen-7-yl)oxy)ethyl 2-(4-Isobutylphenyl)propanoate

ID: ALA4474730

Chembl Id: CHEMBL4474730

PubChem CID: 155537088

Max Phase: Preclinical

Molecular Formula: C24H26O5

Molecular Weight: 394.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)C(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1

Standard InChI:  InChI=1S/C24H26O5/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(26)28-13-12-27-21-10-8-20-9-11-23(25)29-22(20)15-21/h4-11,15-17H,12-14H2,1-3H3

Standard InChI Key:  KOSHHJSLDGOFFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474730

   ---

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: 394.47

Molecular Weight (Monoisotopic): 394.1780

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -0.07

References

1. Bua S, Lucarini L, Micheli L, Menicatti M, Bartolucci G, Selleri S, Di Cesare Mannelli L, Ghelardini C, Masini E, Carta F, Gratteri P, Nocentini A, Supuran CT..  (2020)  Bioisosteric Development of Multitarget Nonsteroidal Anti-Inflammatory Drug-Carbonic Anhydrases Inhibitor Hybrids for the Management of Rheumatoid Arthritis.,  63  (5): [PMID:31689108] [10.1021/acs.jmedchem.9b01130]

Source

Source(1):

• Scientific Literature