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

ID: ALA5286981

Chembl Id: CHEMBL5286981

Max Phase: Preclinical

Molecular Formula: C29H41Cl2NO6

Molecular Weight: 570.55

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C29H41Cl2NO6/c1-19-7-12-24-20(2)26(35-27-29(24)23(19)13-14-28(3,36-27)37-38-29)34-25(33)6-4-5-21-8-10-22(11-9-21)32(17-15-30)18-16-31/h8-11,19-20,23-24,26-27H,4-7,12-18H2,1-3H3/t19-,20-,23+,24+,26?,27-,28-,29-/m1/s1

Standard InChI Key:  IDKAVCGOTXUANY-IKTFJSTASA-N

Alternative Forms

1. Parent:

   

   ALA5286981

   ---

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: 6.04

#Rotatable Bonds: 10

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: 7.44

CX LogD: 7.44

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 1.91

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