ID: ALA600786

Max Phase: Preclinical

Molecular Formula: C24H28O6

Molecular Weight: 412.48

Molecule Type: Small molecule

Representations

Synonyms (1): Go-Y097
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCOC(C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1

Standard InChI:  InChI=1S/C24H28O6/c1-6-29-17(2)30-21-9-7-8-18(14-21)10-12-20(25)13-11-19-15-22(26-3)24(28-5)23(16-19)27-4/h7-17H,6H2,1-5H3/b12-10+,13-11+

Standard InChI Key:  PUDJKYKRVYFYJU-DCIPZJNNSA-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: 412.48

Molecular Weight (Monoisotopic): 412.1886

AlogP: 4.77

#Rotatable Bonds: 11

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 0.18

References

1. Yamakoshi H, Ohori H, Kudo C, Sato A, Kanoh N, Ishioka C, Shibata H, Iwabuchi Y..  (2010)  Structure-activity relationship of C5-curcuminoids and synthesis of their molecular probes thereof.,  18  (3): [PMID:20060305] [10.1016/j.bmc.2009.12.045]

2. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature