4-(5-((1,3-dioxo-1H-inden-2(3H)-ylidene)methyl)furan-2-yl)-3-methylbenzoic acid

ID: ALA4792956

Chembl Id: CHEMBL4792956

PubChem CID: 987678

Max Phase: Preclinical

Molecular Formula: C22H14O5

Molecular Weight: 358.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)ccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1

Standard InChI:  InChI=1S/C22H14O5/c1-12-10-13(22(25)26)6-8-15(12)19-9-7-14(27-19)11-18-20(23)16-4-2-3-5-17(16)21(18)24/h2-11H,1H3,(H,25,26)

Standard InChI Key:  NLEPGQFWBLATKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792956

   4-{5-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]furan-2-yl}-3-methylbenzoic acid

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: 358.35

Molecular Weight (Monoisotopic): 358.0841

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 84.58

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.90

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.57

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H.  (2020)  Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets.,  190  [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

• Scientific Literature