((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]cyclo deca[1,2-b]furan-5-yl)methyl(4-methoxybenzyl)carbamate

ID: ALA5083022

Chembl Id: CHEMBL5083022

PubChem CID: 155810133

Max Phase: Preclinical

Molecular Formula: C24H29NO6

Molecular Weight: 427.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCc1ccc(OC)cc1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C24H29NO6/c1-15-19-11-8-17(5-4-12-24(2)21(31-24)20(19)30-22(15)26)14-29-23(27)25-13-16-6-9-18(28-3)10-7-16/h5-7,9-10,19-21H,1,4,8,11-14H2,2-3H3,(H,25,27)/b17-5+/t19-,20-,21-,24+/m0/s1

Standard InChI Key:  KGHKGTKTGHKCJZ-YDCNECLWSA-N

Alternative Forms

1. Parent:

   

   ALA5083022

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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: 427.50

Molecular Weight (Monoisotopic): 427.1995

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 86.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: 1.79

References

1. Penthala NR, Balasubramaniam M, Dachavaram SS, Morris EJ, Bhat-Nakshatri P, Ponder J, Jordan CT, Nakshatri H, Crooks PA..  (2021)  Antitumor properties of novel sesquiterpene lactone analogs as NFκB inhibitors that bind to the IKKβ ubiquitin-like domain (ULD).,  224  [PMID:34229108] [10.1016/j.ejmech.2021.113675]

Source

Source(1):

• Scientific Literature