ID: ALA2391209

Max Phase: Preclinical

Molecular Formula: C48H48N2O12

Molecular Weight: 844.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(OC)c(OC)c4)C(=O)/C(=C/c4ccc(OC)c(OC)c4)C3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC

Standard InChI:  InChI=1S/C48H48N2O12/c1-55-37-13-9-29(21-41(37)59-5)17-33-25-49(26-34(45(33)51)18-30-10-14-38(56-2)42(22-30)60-6)47(53)48(54)50-27-35(19-31-11-15-39(57-3)43(23-31)61-7)46(52)36(28-50)20-32-12-16-40(58-4)44(24-32)62-8/h9-24H,25-28H2,1-8H3/b33-17+,34-18+,35-19+,36-20+

Standard InChI Key:  HTNXCRNOCCJJPS-XRQSTUJTSA-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: 844.91

Molecular Weight (Monoisotopic): 844.3207

AlogP: 6.21

#Rotatable Bonds: 12

Polar Surface Area: 148.60

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: -0.11

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