ID: ALA609932

Max Phase: Preclinical

Molecular Formula: C37H68O9

Molecular Weight: 656.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-29(39)31-22-24-33(45-31)34-25-23-32(46-34)30(40)21-18-15-12-9-8-10-13-16-19-28(38)26-37(43)35(41)27(2)44-36(37)42/h27-35,38-41,43H,3-26H2,1-2H3/t27-,28+,29-,30+,31+,32+,33-,34-,35+,37+/m0/s1

Standard InChI Key:  SSGYQQLEDZKXBD-BCKGADQASA-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: 656.94

Molecular Weight (Monoisotopic): 656.4863

AlogP: 6.02

#Rotatable Bonds: 25

Polar Surface Area: 145.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.29

CX Basic pKa:

CX LogP: 6.70

CX LogD: 6.70

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 1.45

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