ID: ALA4457301

Max Phase: Preclinical

Molecular Formula: C22H24FN5O5

Molecular Weight: 457.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(Cn3cc(F)c(=O)[nH]c3=O)nn1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C22H24FN5O5/c1-12-15-6-5-13(4-3-7-22(2)18(33-22)17(15)32-20(12)30)8-28-10-14(25-26-28)9-27-11-16(23)19(29)24-21(27)31/h4,10-11,15,17-18H,1,3,5-9H2,2H3,(H,24,29,31)/b13-4+/t15-,17-,18-,22+/m0/s1

Standard InChI Key:  XKFHBYLVNPLRRQ-NXSATGTGSA-N

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

Properties

Molecular Weight: 457.46

Molecular Weight (Monoisotopic): 457.1761

AlogP: 1.07

#Rotatable Bonds: 4

Polar Surface Area: 124.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa: 0.14

CX LogP: 1.73

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 0.86

References

1. Ding Y, Li S, Ge W, Liu Z, Zhang X, Wang M, Chen T, Chen Y, Zhang Q..  (2019)  Design and synthesis of parthenolide and 5-fluorouracil conjugates as potential anticancer agents against drug resistant hepatocellular carcinoma.,  183  [PMID:31553932] [10.1016/j.ejmech.2019.111706]

Source

Source(1):

• Scientific Literature