(5S)-3-chloro-5-(((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl)oxy)-4-(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)piperazin-1-yl)furan-2(5H)-one

ID: ALA4741804

PubChem CID: 162645354

Max Phase: Preclinical

Molecular Formula: C33H51ClN2O7

Molecular Weight: 623.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCC(C(C)C)C(O[C@H]2OC(=O)C(Cl)=C2N2CCN([C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)C1

Standard InChI:  InChI=1S/C33H51ClN2O7/c1-18(2)22-9-7-19(3)17-25(22)38-30-27(26(34)29(37)40-30)35-13-15-36(16-14-35)28-21(5)24-10-8-20(4)23-11-12-32(6)41-31(39-28)33(23,24)43-42-32/h18-25,28,30-31H,7-17H2,1-6H3/t19?,20-,21-,22?,23+,24+,25?,28-,30+,31-,32-,33-/m1/s1

Standard InChI Key:  YGYQJTJDJSWLTL-ZXPPWJIMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741804

   ---

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: 623.23

Molecular Weight (Monoisotopic): 622.3385

AlogP: 5.62

#Rotatable Bonds: 5

Polar Surface Area: 78.93

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: 5.72

CX LogP: 7.10

CX LogD: 7.09

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: 1.95

References

1. Wei MX,Yu JY,Liu XX,Li XQ,Zhang MW,Yang PW,Yang JH.  (2021)  Synthesis of artemisinin-piperazine-furan ether hybrids and evaluation of in vitro cytotoxic activity.,  215  [PMID:33636536] [10.1016/j.ejmech.2021.113295]

Source

Source(1):

• Scientific Literature