((3R,5aS,6R,8aS,9S,11R,11aR)-3,6,9-trimethyloctahydro-3H,11H-3,11-epoxy[1,2]dioxepino[3,4-d]isobenzofuran-9-yl)methyl 2-(bis(2-chloroethyl)amino)benzoate

ID: ALA5276230

Chembl Id: CHEMBL5276230

Max Phase: Preclinical

Molecular Formula: C26H35Cl2NO6

Molecular Weight: 528.47

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=O)c1ccccc1N(CCCl)CCCl

Standard InChI:  InChI=1S/C26H35Cl2NO6/c1-17-8-9-21-24(2,32-23-26(21)19(17)10-11-25(3,33-23)34-35-26)16-31-22(30)18-6-4-5-7-20(18)29(14-12-27)15-13-28/h4-7,17,19,21,23H,8-16H2,1-3H3/t17-,19+,21+,23-,24-,25-,26-/m1/s1

Standard InChI Key:  VQMLFDYHOSSHEC-FGKHKROTSA-N

Alternative Forms

1. Parent:

   

   ALA5276230

   ---

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: 528.47

Molecular Weight (Monoisotopic): 527.1841

AlogP: 5.13

#Rotatable Bonds: 8

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: 0.55

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: 1.61

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