((3aR,9aR,10aS,10bS,Z)-9a-Methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,9a,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-6-yl)methyl(3,5-bis(trifluoromethyl)phenyl)carbamate

ID: ALA4226062

Chembl Id: CHEMBL4226062

PubChem CID: 145969244

Max Phase: Preclinical

Molecular Formula: C24H23F6NO5

Molecular Weight: 519.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/COC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@@H]12

Standard InChI:  InChI=1S/C24H23F6NO5/c1-12-17-6-5-13(4-3-7-22(2)19(36-22)18(17)35-20(12)32)11-34-21(33)31-16-9-14(23(25,26)27)8-15(10-16)24(28,29)30/h4,8-10,17-19H,1,3,5-7,11H2,2H3,(H,31,33)/b13-4-/t17-,18-,19+,22+/m0/s1

Standard InChI Key:  JVNPBSXQDQJQDR-PKCKAYTLSA-N

Alternative Forms

1. Parent:

   

   ALA4226062

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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: 519.44

Molecular Weight (Monoisotopic): 519.1480

AlogP: 6.03

#Rotatable Bonds: 3

Polar Surface Area: 77.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.81

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: 1.22

References

1. Alwaseem H, Frisch BJ, Fasan R..  (2018)  Anticancer activity profiling of parthenolide analogs generated via P450-mediated chemoenzymatic synthesis.,  26  (7): [PMID:28826596] [10.1016/j.bmc.2017.08.009]

Source

Source(1):

• Scientific Literature