(3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl 4-(bis(2-chloroethyl)amino)-3-fluorobenzoate

ID: ALA5281467

Chembl Id: CHEMBL5281467

Max Phase: Preclinical

Molecular Formula: C26H34Cl2FNO6

Molecular Weight: 546.46

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccc(N(CCCl)CCCl)c(F)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C26H34Cl2FNO6/c1-15-4-6-19-16(2)23(33-24-26(19)18(15)8-9-25(3,34-24)35-36-26)32-22(31)17-5-7-21(20(29)14-17)30(12-10-27)13-11-28/h5,7,14-16,18-19,23-24H,4,6,8-13H2,1-3H3/t15-,16-,18+,19+,23?,24-,25-,26-/m1/s1

Standard InChI Key:  LGWPBBITQASEHY-DWLQYSNWSA-N

Alternative Forms

1. Parent:

   

   ALA5281467

   ---

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: 546.46

Molecular Weight (Monoisotopic): 545.1747

AlogP: 5.47

#Rotatable Bonds: 7

Polar Surface Area: 66.46

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: 1.70

References

1. Dai T, Lin L, Chen H, Lu W, Yang X, Yang L, Liu Y, Cui J, Sun D..  (2022)  Novel nitrogen mustard-artemisinin hybrids with potent anti-leukemia action through DNA damage and activation of GPx.,  244  [PMID:36240546] [10.1016/j.ejmech.2022.114783]

Source

Source(1):

• Scientific Literature