ID: ALA1834285

Max Phase: Preclinical

Molecular Formula: C35H61F3O5

Molecular Weight: 618.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)(F)F)OC2=O)O1

Standard InChI:  InChI=1S/C35H61F3O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(39)31-25-26-32(42-31)30(40)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(35(36,37)38)43-34(28)41/h27,29-33,39-40H,2-26H2,1H3/t29-,30-,31-,32-,33-/m1/s1

Standard InChI Key:  ITAFHFMNKNBLSD-YKNMHBIISA-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: 618.86

Molecular Weight (Monoisotopic): 618.4471

AlogP: 9.66

#Rotatable Bonds: 26

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.80

CX Basic pKa:

CX LogP: 11.08

CX LogD: 11.08

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: 1.09

References

1. Kojima N, Suga Y, Hayashi H, Yamori T, Yoshimitsu T, Tanaka T..  (2011)  Design and synthesis of C35-fluorinated solamins and their growth inhibitory activities against human cancer cell lines.,  21  (19): [PMID:21875800] [10.1016/j.bmcl.2011.08.011]

2. Kojima N, Abe M, Suga Y, Ohtsuki K, Tanaka T, Iwasaki H, Yamashita M, Miyoshi H..  (2013)  Critical role of a methyl group on the γ-lactone ring of annonaceous acetogenins in the potent inhibition of mitochondrial complex I.,  23  (5): [PMID:23375227] [10.1016/j.bmcl.2013.01.018]

Source

Source(1):

• Scientific Literature