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

ID: ALA3765759

Chembl Id: CHEMBL3765759

PubChem CID: 127040248

Max Phase: Preclinical

Molecular Formula: C31H34N4O5S3

Molecular Weight: 638.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H34N4O5S3/c1-33-17-19-34(20-18-33)16-3-21-39-26-14-8-25(9-15-26)35-30(36)29(42-31(35)41)22-23-4-10-27(11-5-23)40-28-12-6-24(7-13-28)32-43(2,37)38/h4-15,22,32H,3,16-21H2,1-2H3/b29-22-

Standard InChI Key:  PKBQASYHKROUFI-IADYIPOJSA-N

Alternative Forms

1. Parent:

   

   ALA3765759

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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: 638.84

Molecular Weight (Monoisotopic): 638.1691

AlogP: 5.27

#Rotatable Bonds: 11

Polar Surface Area: 91.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: 8.11

CX LogP: 4.26

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.64

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