(Z)-N-(2-(sec-butoxy)-5-fluoro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-2-cyano-3-hydroxybut-2-enamide

ID: ALA5193565

Chembl Id: CHEMBL5193565

PubChem CID: 168290146

Max Phase: Preclinical

Molecular Formula: C22H20F4N2O3

Molecular Weight: 436.41

Names and Identifiers

Canonical SMILES:  CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H20F4N2O3/c1-4-12(2)31-20-10-19(28-21(30)17(11-27)13(3)29)18(23)9-16(20)14-6-5-7-15(8-14)22(24,25)26/h5-10,12,29H,4H2,1-3H3,(H,28,30)/b17-13-

Standard InChI Key:  HFXRJLLAJRGFLY-LGMDPLHJSA-N

Alternative Forms

1. Parent:

   

   ALA5193565

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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: 436.41

Molecular Weight (Monoisotopic): 436.1410

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 82.35

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.76

CX Basic pKa:

CX LogP: 5.07

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -1.37

References

1. Li C, Zhou Y, Xu J, Zhou X, Huang Z, Zeng T, Yang X, Tao L, Gou K, Zhong X, Chen Q, Luo Y, Zhao Y..  (2022)  A novel series of teriflunomide derivatives as orally active inhibitors of human dihydroorotate dehydrogenase for the treatment of colorectal carcinoma.,  238  [PMID:35640328] [10.1016/j.ejmech.2022.114489]

Source

Source(1):

• Scientific Literature