4-(5-(4,7-dimethylbenzofuran-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylbenzoic acid

ID: ALA4448702

Chembl Id: CHEMBL4448702

PubChem CID: 132129743

Max Phase: Preclinical

Molecular Formula: C20H16N2O4

Molecular Weight: 348.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)ccc1-c1noc(-c2cc3c(C)ccc(C)c3o2)n1

Standard InChI:  InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)14-7-6-13(20(23)24)8-12(14)3/h4-9H,1-3H3,(H,23,24)

Standard InChI Key:  MUBBIFQEGNXPNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448702

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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: 348.36

Molecular Weight (Monoisotopic): 348.1110

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 89.36

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.72

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.80

References

1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT..  (2019)  Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury.,  29  (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011]

Source

Source(1):

• Scientific Literature