ID: ALA463703

Max Phase: Preclinical

Molecular Formula: C24H40O4

Molecular Weight: 392.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1

Standard InChI:  InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21-,24-/m0/s1

Standard InChI Key:  ZJKZMXQQSDVDLA-NCFLSLSRSA-N

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

Properties

Molecular Weight: 392.58

Molecular Weight (Monoisotopic): 392.2927

AlogP: 6.61

#Rotatable Bonds: 8

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 6.38

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: 3.06

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]

3. Ibrahim SR, Ebel R, Wray V, Müller WE, Edrada-Ebel R, Proksch P..  (2008)  Diacarperoxides, norterpene cyclic peroxides from the sponge Diacarnus megaspinorhabdosa.,  71  (8): [PMID:18672931] [10.1021/np800102u]

Source

Source(1):

• Scientific Literature