(E)-3-(3-((4-Methoxyphenethyl)carbamoyl)-5-(3-methylbut-2-en-1-yl)phenyl)acrylic Acid

ID: ALA4547181

Chembl Id: CHEMBL4547181

PubChem CID: 135304538

Max Phase: Preclinical

Molecular Formula: C24H27NO4

Molecular Weight: 393.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1

Standard InChI:  InChI=1S/C24H27NO4/c1-17(2)4-5-19-14-20(8-11-23(26)27)16-21(15-19)24(28)25-13-12-18-6-9-22(29-3)10-7-18/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,25,28)(H,26,27)/b11-8+

Standard InChI Key:  XJXJDTCRWFDELL-DHZHZOJOSA-N

Alternative Forms

1. Parent:

   

   ALA4547181

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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: 393.48

Molecular Weight (Monoisotopic): 393.1940

AlogP: 4.27

#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: 3.69

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: 0.40

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