5-(4-(4-fluorophenoxy)benzylidene)-3-(4-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-2-thioxothiazolidin-4-one

ID: ALA3765499

Chembl Id: CHEMBL3765499

Cas Number: 1421662-65-8

PubChem CID: 71655874

Max Phase: Preclinical

Molecular Formula: C30H30FN3O3S2

Molecular Weight: 563.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(F)cc5)cc4)SC3=S)cc2)CC1

Standard InChI:  InChI=1S/C30H30FN3O3S2/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27/h3-14,21H,2,15-20H2,1H3/b28-21-

Standard InChI Key:  UVNFVYYNRZPREN-HFTWOUSFSA-N

Alternative Forms

1. Parent:

   

   ALA3765499

   5-{[4-(4-Fluorophenoxy)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: 563.72

Molecular Weight (Monoisotopic): 563.1713

AlogP: 6.04

#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: 6.03

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -1.63

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