(1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-5-(4-phenylpiperidine-1-carbonyl)2,3,6,7,7a,8,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-9(1aH)-one

ID: ALA4083359

PubChem CID: 137647719

Max Phase: Preclinical

Molecular Formula: C26H31NO4

Molecular Weight: 421.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCC(c3ccccc3)CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C26H31NO4/c1-17-21-11-10-20(9-6-14-26(2)23(31-26)22(21)30-25(17)29)24(28)27-15-12-19(13-16-27)18-7-4-3-5-8-18/h3-5,7-9,19,21-23H,1,6,10-16H2,2H3/b20-9+/t21-,22-,23-,26+/m0/s1

Standard InChI Key:  YNZTZRMRBKZFGV-DKQNMDDYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4083359

   ---

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: 421.54

Molecular Weight (Monoisotopic): 421.2253

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.31

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: 1.51

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