3-(4-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-2-thioxo-5-(4-(p-tolyloxy)benzylidene)thiazolidin-4-one

ID: ALA3763698

Chembl Id: CHEMBL3763698

PubChem CID: 71656015

Max Phase: Preclinical

Molecular Formula: C31H33N3O3S2

Molecular Weight: 559.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1

Standard InChI:  InChI=1S/C31H33N3O3S2/c1-23-4-10-27(11-5-23)37-28-12-6-24(7-13-28)22-29-30(35)34(31(38)39-29)25-8-14-26(15-9-25)36-21-3-16-33-19-17-32(2)18-20-33/h4-15,22H,3,16-21H2,1-2H3/b29-22-

Standard InChI Key:  BZOUUBIRKYGNHF-IADYIPOJSA-N

Alternative Forms

1. Parent:

   

   ALA3763698

   (5Z)-5-[[4-(4-methylphenoxy)phenyl]methylidene]-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

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

Calculated Properties

Molecular Weight: 559.76

Molecular Weight (Monoisotopic): 559.1963

AlogP: 6.21

#Rotatable Bonds: 9

Polar Surface Area: 45.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.11

CX LogP: 6.40

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -1.50

References

1. Kim D, Kim YG, Seo JH, Shin KJ..  (2016)  Identification and characterization of potent, selective and metabolically stable IKKβ inhibitor.,  26  (4): [PMID:26826731] [10.1016/j.bmcl.2016.01.065]

Source

Source(1):

• Scientific Literature