ID: ALA5198888

Max Phase: Preclinical

Molecular Formula: C23H25FN2O4

Molecular Weight: 412.46

Representations

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

Standard InChI:  InChI=1S/C23H25FN2O4/c1-5-7-14(2)30-22-12-21(26-23(28)19(13-25)15(3)27)20(24)11-18(22)16-8-6-9-17(10-16)29-4/h6,8-12,14,27H,5,7H2,1-4H3,(H,26,28)/b19-15-

Standard InChI Key:  XOGAQFKPUIHLBQ-CYVLTUHYSA-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: 412.46

Molecular Weight (Monoisotopic): 412.1798

AlogP: 5.36

#Rotatable Bonds: 8

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: 5.78

CX Basic pKa:

CX LogP: 4.48

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.95

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