ID: ALA2391208

Max Phase: Preclinical

Molecular Formula: C44H40N2O8

Molecular Weight: 724.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(OC)cc4)C(=O)/C(=C/c4ccc(OC)cc4)C3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C44H40N2O8/c1-51-37-13-5-29(6-14-37)21-33-25-45(26-34(41(33)47)22-30-7-15-38(52-2)16-8-30)43(49)44(50)46-27-35(23-31-9-17-39(53-3)18-10-31)42(48)36(28-46)24-32-11-19-40(54-4)20-12-32/h5-24H,25-28H2,1-4H3/b33-21+,34-22+,35-23+,36-24+

Standard InChI Key:  DQPWMXAGEGCSJD-KZFAHMCXSA-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: 724.81

Molecular Weight (Monoisotopic): 724.2785

AlogP: 6.18

#Rotatable Bonds: 8

Polar Surface Area: 111.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.16

Np Likeness Score: -0.16

References

1. Das S, Das U, Michel D, Gorecki DK, Dimmock JR..  (2013)  Novel 3,5-bis(arylidene)-4-piperidone dimers: potent cytotoxins against colon cancer cells.,  64  [PMID:23644215] [10.1016/j.ejmech.2013.03.055]

2. Santiago-Vazquez Y, Das S, Das U, Robles-Escajeda E, Ortega NM, Lema C, Varela-Ramírez A, Aguilera RJ, Balzarini J, De Clercq E, Dimmock SG, Gorecki DK, Dimmock JR..  (2014)  Novel 3,5-bis(arylidene)-4-oxo-1-piperidinyl dimers: structure-activity relationships and potent antileukemic and antilymphoma cytotoxicity.,  77  [PMID:24657568] [10.1016/j.ejmech.2014.03.009]

Source

Source(1):

• Scientific Literature