ID: ALA3121733

Max Phase: Preclinical

Molecular Formula: C46H66O6

Molecular Weight: 715.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1CC(=O)O[C@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)C1

Standard InChI:  InChI=1S/C46H66O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-43(47)51-40-33-39(50-44(48)34-40)29-30-41-37(5)27-28-38-31-35(3)32-42(45(38)41)52-46(49)36(4)7-2/h8-9,11-12,14-15,17-18,20-21,23-24,27-28,31,35-37,39-42,45H,6-7,10,13,16,19,22,25-26,29-30,32-34H2,1-5H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t35-,36-,37-,39+,40+,41-,42-,45-/m0/s1

Standard InChI Key:  YBXHISIAIKKXFG-PJYSHWBFSA-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: 715.03

Molecular Weight (Monoisotopic): 714.4859

AlogP: 11.22

#Rotatable Bonds: 21

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 11.32

CX LogD: 11.32

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: 1.68

References

1. Siddiqui RA, Harvey KA, Xu Z, Natarajan SK, Davisson VJ..  (2014)  Characterization of lovastatin-docosahexaenoate anticancer properties against breast cancer cells.,  22  (6): [PMID:24556504] [10.1016/j.bmc.2014.01.051]

Source

Source(1):

• Scientific Literature