SID57288021

Names and Identifiers

Canonical SMILES: O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1

Standard InChI: InChI=1S/C16H10N2OS2/c19-15(14-9-10-5-1-3-7-12(10)20-14)18-16-17-11-6-2-4-8-13(11)21-16/h1-9H,(H,17,18,19)

Standard InChI Key: RTXPUAJFUDAYTN-UHFFFAOYSA-N

Parent:

ALA1316867
N-(1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

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

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)

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

CASP3 Tchem Caspase-3 (3632 Activities)

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

SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)

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

SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)

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

SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)

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

TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 Activities)

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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

ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 Activities)

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

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

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

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

Molecular Weight: 310.40	Molecular Weight (Monoisotopic): 310.0235	AlogP: 4.76	#Rotatable Bonds: 2
Polar Surface Area: 41.99	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.23	CX Basic pKa: ┄	CX LogP: 4.90	CX LogD: 4.90
Aromatic Rings: 4	Heavy Atoms: 21	QED Weighted: 0.58	Np Likeness Score: -2.28

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,
3. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J.. (2015) Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models., 58 (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]

Source(2):