(E)-2-cyano-3-(4-isopropylphenyl)prop-2-enoic acid

ID: ALA5220706

Chembl Id: CHEMBL5220706

PubChem CID: 2461725

Max Phase: Preclinical

Molecular Formula: C13H13NO2

Molecular Weight: 215.25

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/C=C(\C#N)C(=O)O)cc1

Standard InChI:  InChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7+

Standard InChI Key:  MFDAAQBTCZHEOT-KPKJPENVSA-N

Alternative Forms

1. Parent:

   

   ALA5220706

   (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid

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: 215.25

Molecular Weight (Monoisotopic): 215.0946

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 61.09

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.68

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: -0.31

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: -0.39

References

1. Wang Y, Qin L, Chen W, Chen Q, Sun J, Wang G..  (2021)  Novel strategies to improve tumour therapy by targeting the proteins MCT1, MCT4 and LAT1.,  226  [PMID:34517305] [10.1016/j.ejmech.2021.113806]

Source

Source(1):

• Scientific Literature