((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 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

ID: ALA5280271

Chembl Id: CHEMBL5280271

Max Phase: Preclinical

Molecular Formula: C29H41Cl2NO6

Molecular Weight: 570.55

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)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C29H41Cl2NO6/c1-20-7-12-24-27(2,35-26-29(24)23(20)13-14-28(3,36-26)37-38-29)19-34-25(33)6-4-5-21-8-10-22(11-9-21)32(17-15-30)18-16-31/h8-11,20,23-24,26H,4-7,12-19H2,1-3H3/t20-,23+,24+,26-,27-,28-,29-/m1/s1

Standard InChI Key:  BCUADLIVPIRRRE-QGQWTHPHSA-N

Alternative Forms

1. Parent:

   

   ALA5280271

   ---

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: 570.55

Molecular Weight (Monoisotopic): 569.2311

AlogP: 5.84

#Rotatable Bonds: 11

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: 1.72

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 1.57

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