N-(4-(4-((3-(4-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)phenoxy)phenyl)acetamide

ID: ALA3763983

Chembl Id: CHEMBL3763983

PubChem CID: 127040247

Max Phase: Preclinical

Molecular Formula: C32H34N4O4S2

Molecular Weight: 602.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1

Standard InChI:  InChI=1S/C32H34N4O4S2/c1-23(37)33-25-6-12-29(13-7-25)40-28-10-4-24(5-11-28)22-30-31(38)36(32(41)42-30)26-8-14-27(15-9-26)39-21-3-16-35-19-17-34(2)18-20-35/h4-15,22H,3,16-21H2,1-2H3,(H,33,37)/b30-22-

Standard InChI Key:  SFPDRNYPUILMPY-SWKFRHMKSA-N

Alternative Forms

1. Parent:

   

   ALA3763983

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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: 602.78

Molecular Weight (Monoisotopic): 602.2021

AlogP: 5.86

#Rotatable Bonds: 10

Polar Surface Area: 74.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.11

CX LogP: 5.13

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.58

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