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Compounds
ALA1171912

2-(benzylthio)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

ID: ALA1171912

Chembl Id: CHEMBL1171912

PubChem CID: 1898760

Max Phase: Preclinical

Molecular Formula: C21H18N2S2

Molecular Weight: 362.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1c(SCc2ccccc2)nc2c(c1-c1cccs1)CCCC2

Standard InChI: InChI=1S/C21H18N2S2/c22-13-17-20(19-11-6-12-24-19)16-9-4-5-10-18(16)23-21(17)25-14-15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,14H2

Standard InChI Key: CKRPTIHHOUSNTN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1171912
2-(Benzylsulfanyl)-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Associated Targets(Human)

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

Discover Target: RET

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

TPC1 (21 Activities)

Explore this target

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

ARO (76 Activities)

Explore this target

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

HepG2-CD81 (19978 Activities)

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

Associated Targets(non-human)

Plasmodium berghei (192651 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: 362.52	Molecular Weight (Monoisotopic): 362.0911	AlogP: 5.85	#Rotatable Bonds: 4
Polar Surface Area: 36.68	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 0.49	CX LogP: 6.21	CX LogD: 6.21
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.55	Np Likeness Score: -1.93

References

1. Brandt W, Mologni L, Preu L, Lemcke T, Gambacorti-Passerini C, Kunick C.. (2010) Inhibitors of the RET tyrosine kinase based on a 2-(alkylsulfanyl)-4-(3-thienyl)nicotinonitrile scaffold., 45 (7): [PMID:20409618] [10.1016/j.ejmech.2010.03.017]
2. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446]

Source

Source(2):