(E)-3-(3-(3-Methylbut-2-en-1-yl)-5-((4-(trifluoromethoxy)-benzyl)carbamoyl)phenyl)acrylic Acid

ID: ALA4532211

Chembl Id: CHEMBL4532211

PubChem CID: 135304444

Max Phase: Preclinical

Molecular Formula: C23H22F3NO4

Molecular Weight: 433.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C23H22F3NO4/c1-15(2)3-4-17-11-18(7-10-21(28)29)13-19(12-17)22(30)27-14-16-5-8-20(9-6-16)31-23(24,25)26/h3,5-13H,4,14H2,1-2H3,(H,27,30)(H,28,29)/b10-7+

Standard InChI Key:  LHORRWNZWXDXQU-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA4532211

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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: 433.43

Molecular Weight (Monoisotopic): 433.1501

AlogP: 5.12

#Rotatable Bonds: 8

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa: ┄

CX LogP: 6.09

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.03

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