(E)-3-(3-((3-Methoxybenzyl)oxy)-5-(phenethylcarbamoyl)-phenyl)acrylic Acid

ID: ALA4442107

Chembl Id: CHEMBL4442107

PubChem CID: 135304433

Max Phase: Preclinical

Molecular Formula: C26H25NO5

Molecular Weight: 431.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1

Standard InChI:  InChI=1S/C26H25NO5/c1-31-23-9-5-8-21(16-23)18-32-24-15-20(10-11-25(28)29)14-22(17-24)26(30)27-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18H2,1H3,(H,27,30)(H,28,29)/b11-10+

Standard InChI Key:  SXQPGHOZPORZDS-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4442107

   ---

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: 431.49

Molecular Weight (Monoisotopic): 431.1733

AlogP: 4.34

#Rotatable Bonds: 10

Polar Surface Area: 84.86

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.42

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.46

References

1. Verma K, Zang T, Penning TM, Trippier PC..  (2019)  Potent and Highly Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Act as Chemotherapeutic Potentiators in Acute Myeloid Leukemia and T-Cell Acute Lymphoblastic Leukemia.,  62  (7): [PMID:30836001] [10.1021/acs.jmedchem.9b00090]

Source

Source(1):

• Scientific Literature