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Compounds
ALA3764354

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

ID: ALA3764354

Chembl Id: CHEMBL3764354

PubChem CID: 71656005

Max Phase: Preclinical

Molecular Formula: C31H30N4O3S2

Molecular Weight: 570.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C31H30N4O3S2/c1-33-16-18-34(19-17-33)15-2-20-37-26-13-7-25(8-14-26)35-30(36)29(40-31(35)39)21-23-3-9-27(10-4-23)38-28-11-5-24(22-32)6-12-28/h3-14,21H,2,15-20H2,1H3/b29-21-

Standard InChI Key: JXHRDCVCWWSSDS-ANYBSYGZSA-N

Alternative Forms

Parent:

ALA3764354
4-[4-[(Z)-[3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzonitrile

Associated Targets(Human)

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ikbkb Inhibitor of nuclear factor kappa-B kinase subunit beta (81 Activities)

Discover Target: Ikbkb

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (10718 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 570.74	Molecular Weight (Monoisotopic): 570.1759	AlogP: 5.77	#Rotatable Bonds: 9
Polar Surface Area: 69.04	Molecular Species: NEUTRAL	HBA: 8	HBD: 0
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 2
CX Acidic pKa:	CX Basic pKa: 8.11	CX LogP: 5.75	CX LogD: 4.96
Aromatic Rings: 3	Heavy Atoms: 40	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