ID: ALA5203955

Max Phase: Preclinical

Molecular Formula: C22H20F4N2O4

Molecular Weight: 452.40

Representations

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

Standard InChI:  InChI=1S/C22H20F4N2O4/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)32-22(24,25)26/h5-10,12,29H,4H2,1-3H3,(H,28,30)/b17-13-

Standard InChI Key:  QLCUXMQBLVMLRZ-LGMDPLHJSA-N

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

Properties

Molecular Weight: 452.40

Molecular Weight (Monoisotopic): 452.1359

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 91.58

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.76

CX Basic pKa:

CX LogP: 5.62

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -1.24

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