muqubilin B

ID: ALA465566

Chembl Id: CHEMBL465566

PubChem CID: 10550177

Max Phase: Preclinical

Molecular Formula: C25H42O5

Molecular Weight: 422.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1

Standard InChI:  InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m1/s1

Standard InChI Key:  RZBOFZRCMWQHOO-FPABNSTDSA-N

Alternative Forms

1. Parent:

   

   ALA465566

   MUQUBILIN B

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: 422.61

Molecular Weight (Monoisotopic): 422.3032

AlogP: 5.67

#Rotatable Bonds: 8

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 3.29

References

1. Sperry S, Valeriote FA, Corbett TH, Crews P..  (1998)  Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides.,  61  (2): [PMID:9514009] [10.1021/np970467w]

2. Dembitsky VM..  (2008)  Bioactive peroxides as potential therapeutic agents.,  43  (2): [PMID:17618015] [10.1016/j.ejmech.2007.04.019]

Source

Source(1):

• Scientific Literature