ID: ALA2418195

Max Phase: Preclinical

Molecular Formula: C31H44O8

Molecular Weight: 544.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C2CC(=O)O[C@@H]([C@@H](C)O)CC(=O)O[C@H]3C[C@@](O2)(O[C@H]([C@@H](C)CCCc2cccc(O)c2)[C@H]3C)C(C)(C)C1

Standard InChI:  InChI=1S/C31H44O8/c1-18(9-7-10-22-11-8-12-23(33)13-22)29-20(3)26-17-31(39-29)30(5,6)16-19(2)24(38-31)14-27(34)36-25(21(4)32)15-28(35)37-26/h8,11-13,18,20-21,25-26,29,32-33H,7,9-10,14-17H2,1-6H3/t18-,20-,21+,25+,26-,29+,31+/m0/s1

Standard InChI Key:  VVQJFOYXGGXZHO-LTKMVCIBSA-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: 544.69

Molecular Weight (Monoisotopic): 544.3036

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: 1.54

References

1. Yanagita RC, Kamachi H, Kikumori M, Tokuda H, Suzuki N, Suenaga K, Nagai H, Irie K..  (2013)  Effects of the methoxy group in the side chain of debromoaplysiatoxin on its tumor-promoting and anti-proliferative activities.,  23  (15): [PMID:23803585] [10.1016/j.bmcl.2013.05.096]

Source

Source(1):

• Scientific Literature