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Compounds
ALA1408810

SID49719046

ID: ALA1408810

Chembl Id: CHEMBL1408810

PubChem CID: 1329882

Max Phase: Preclinical

Molecular Formula: C21H26N2O4S2

Molecular Weight: 434.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1OC

Standard InChI: InChI=1S/C21H26N2O4S2/c1-26-16-10-9-14(12-17(16)27-2)13-18-20(25)23(21(28)29-18)11-5-8-19(24)22-15-6-3-4-7-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,22,24)/b18-13-

Standard InChI Key: PZXKOBAPRGCBEJ-AQTBWJFISA-N

Alternative Forms

Parent:

ALA1408810
N-cyclopentyl-4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

Associated Targets(Human)

KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

Discover Target: KPNB1

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

Associated Targets(non-human)

mex-5 Zinc finger protein mex-5 (1676 Activities)

Discover Target: mex-5

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

pos-1 Cytoplasmic zinc-finger protein (1690 Activities)

Discover Target: pos-1

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: 434.58	Molecular Weight (Monoisotopic): 434.1334	AlogP: 3.74	#Rotatable Bonds: 8
Polar Surface Area: 67.87	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.42	CX LogD: 3.42
Aromatic Rings: 1	Heavy Atoms: 29	QED Weighted: 0.50	Np Likeness Score: -1.51

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays