ID: ALA4584815

Max Phase: Preclinical

Molecular Formula: C36H41FN4O9

Molecular Weight: 692.74

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)N1CCN(C(=O)Cn3cc(F)c(=O)n(Cc4ccccc4)c3=O)CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C36H41FN4O9/c1-23-26-11-10-25(9-6-14-36(2)32(50-36)31(26)49-34(23)46)22-48-30(44)13-12-28(42)38-15-17-39(18-16-38)29(43)21-40-20-27(37)33(45)41(35(40)47)19-24-7-4-3-5-8-24/h3-5,7-9,20,26,31-32H,1,6,10-19,21-22H2,2H3/b25-9+/t26-,31-,32-,36+/m0/s1

Standard InChI Key:  VLJPJZMKUPRCGK-ZQIHOFEQSA-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: 692.74

Molecular Weight (Monoisotopic): 692.2858

AlogP: 1.95

#Rotatable Bonds: 9

Polar Surface Area: 149.75

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: 0.52

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