ID: ALA2391204

Max Phase: Preclinical

Molecular Formula: C44H40N2O4

Molecular Weight: 660.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(C)cc4)C(=O)/C(=C/c4ccc(C)cc4)C3)C/C(=C\c3ccc(C)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C44H40N2O4/c1-29-5-13-33(14-6-29)21-37-25-45(26-38(41(37)47)22-34-15-7-30(2)8-16-34)43(49)44(50)46-27-39(23-35-17-9-31(3)10-18-35)42(48)40(28-46)24-36-19-11-32(4)12-20-36/h5-24H,25-28H2,1-4H3/b37-21+,38-22+,39-23+,40-24+

Standard InChI Key:  DIRFSLMUVSJJGO-IRRZCCPESA-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: 660.81

Molecular Weight (Monoisotopic): 660.2988

AlogP: 7.38

#Rotatable Bonds: 4

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.25

CX LogD: 9.25

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -0.22

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