2-Methylbenzyl 4-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)piperazine-1-carbodithioate

ID: ALA4556604

PubChem CID: 155556686

Max Phase: Preclinical

Molecular Formula: C28H40N2O4S2

Molecular Weight: 532.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CSC(=S)N1CCN([C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CC1

Standard InChI:  InChI=1S/C28H40N2O4S2/c1-18-7-5-6-8-21(18)17-36-26(35)30-15-13-29(14-16-30)24-20(3)23-10-9-19(2)22-11-12-27(4)32-25(31-24)28(22,23)34-33-27/h5-8,19-20,22-25H,9-17H2,1-4H3/t19-,20-,22+,23+,24-,25-,27-,28-/m1/s1

Standard InChI Key:  OPPMVDMZEHJYSO-WQDFWOKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556604

   ---

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

Calculated Properties

Molecular Weight: 532.77

Molecular Weight (Monoisotopic): 532.2429

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 43.40

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 7.02

CX LogD: 7.01

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 1.19

References

1. Yu JY, Li XQ, Wei MX..  (2019)  Synthesis and biological activities of artemisinin-piperazine-dithiocarbamate derivatives.,  169  [PMID:30852384] [10.1016/j.ejmech.2019.02.071]

Source

Source(1):

• Scientific Literature