(E)-3-(3-(Benzyloxy)-5-(phenethylcarbamoyl)phenyl)acrylic Acid

ID: ALA4568995

Chembl Id: CHEMBL4568995

PubChem CID: 135304462

Max Phase: Preclinical

Molecular Formula: C25H23NO4

Molecular Weight: 401.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)/C=C/c1cc(OCc2ccccc2)cc(C(=O)NCCc2ccccc2)c1

Standard InChI:  InChI=1S/C25H23NO4/c27-24(28)12-11-21-15-22(25(29)26-14-13-19-7-3-1-4-8-19)17-23(16-21)30-18-20-9-5-2-6-10-20/h1-12,15-17H,13-14,18H2,(H,26,29)(H,27,28)/b12-11+

Standard InChI Key:  BMPXIXYIJSWPOS-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA4568995

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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: 401.46

Molecular Weight (Monoisotopic): 401.1627

AlogP: 4.34

#Rotatable Bonds: 9

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.45

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.39

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