ID: ALA608197

Max Phase: Preclinical

Molecular Formula: C37H68O10

Molecular Weight: 672.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1

Standard InChI:  InChI=1S/C37H68O10/c1-3-4-5-6-7-8-12-15-18-29(39)33-23-24-34(47-33)31(41)21-20-30(40)32-22-19-28(46-32)17-14-11-9-10-13-16-27(38)25-37(44)35(42)26(2)45-36(37)43/h26-35,38-42,44H,3-25H2,1-2H3/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,37-/m1/s1

Standard InChI Key:  OHJZOTNXFNMAJF-HBKGSMMCSA-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: 672.94

Molecular Weight (Monoisotopic): 672.4812

AlogP: 4.99

#Rotatable Bonds: 25

Polar Surface Area: 166.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.29

CX Basic pKa:

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: 1.60

References

1. Tormo JR, Estornell E, Gallardo T, González MC, Cavé A, Granell S, Cortes D, Zafra-Polo MC..  (2001)  Gamma-lactone-Functionalized antitumoral acetogenins are the most potent inhibitors of mitochondrial complex I.,  11  (5): [PMID:11266168] [10.1016/s0960-894x(01)00036-1]

Source

Source(1):

• Scientific Literature