tert-Butyl 4-((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-carbonyl)piperazine-1-carboxylate

ID: ALA4060491

PubChem CID: 137636121

Max Phase: Preclinical

Molecular Formula: C24H34N2O6

Molecular Weight: 446.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C24H34N2O6/c1-15-17-9-8-16(7-6-10-24(5)19(31-24)18(17)30-21(15)28)20(27)25-11-13-26(14-12-25)22(29)32-23(2,3)4/h7,17-19H,1,6,8-14H2,2-5H3/b16-7+/t17-,18-,19-,24+/m0/s1

Standard InChI Key:  UVJGHBNCAGWRHH-DUHZAVPBSA-N

Molfile:  

     RDKit          2D

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   16.4782  -18.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4060491

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.54

Molecular Weight (Monoisotopic): 446.2417

AlogP: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 88.68

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.19

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: 1.35

References

1. Yang Z, Kuang B, Kang N, Ding Y, Ge W, Lian L, Gao Y, Wei Y, Chen Y, Zhang Q..  (2017)  Synthesis and anti-acute myeloid leukemia activity of C-14 modified parthenolide derivatives.,  127  [PMID:28068601] [10.1016/j.ejmech.2016.12.044]

Source

Source(1):

• Scientific Literature