ID: ALA3628869

Max Phase: Preclinical

Molecular Formula: C41H54N2O6

Molecular Weight: 670.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C41H54N2O6/c1-32-9-6-10-33(2)43(40(45)20-22-41(3,4)21-19-32)24-8-27-48-36-15-13-35(14-16-36)37(44)17-11-34-12-18-38(46-5)39(31-34)49-28-7-23-42-25-29-47-30-26-42/h10-20,22,31H,6-9,21,23-30H2,1-5H3/b17-11+,22-20+,32-19+,33-10+

Standard InChI Key:  OWDGDTWMXMADTH-FTVDQZEUSA-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: 670.89

Molecular Weight (Monoisotopic): 670.3982

AlogP: 7.91

#Rotatable Bonds: 14

Polar Surface Area: 77.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.95

CX LogP: 6.47

CX LogD: 6.34

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: 0.22

References

1. Truong VV, Nam TD, Hung TN, Nga NT, Quan PM, Chinh LV, Jung SH..  (2015)  Synthesis and anti-proliferative activity of novel azazerumbone conjugates with chalcones.,  25  (22): [PMID:26459207] [10.1016/j.bmcl.2015.09.069]

Source

Source(1):

• Scientific Literature