N-[3-[3-(2-thienyl)imidazo[1,2-a]pyrazin-6-yl]phenyl]methanesulfonamide

Names and Identifiers

Canonical SMILES: CS(=O)(=O)Nc1cccc(-c2cn3c(-c4cccs4)cnc3cn2)c1

Standard InChI: InChI=1S/C17H14N4O2S2/c1-25(22,23)20-13-5-2-4-12(8-13)14-11-21-15(16-6-3-7-24-16)9-19-17(21)10-18-14/h2-11,20H,1H3

Standard InChI Key: FQGZJEZHZJTXHP-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA3727952
N-[3-(3-thiophen-2-ylimidazo[1,2-a]pyrazin-6-yl)phenyl]methanesulfonamide

Associated Targets(Human)

HepG2-CD81 (19978 Activities)

Explore this target

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

Associated Targets(non-human)

Beta-TC6 (562 Activities)

Explore this target

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

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: 370.46	Molecular Weight (Monoisotopic): 370.0558	AlogP: 3.50	#Rotatable Bonds: 4
Polar Surface Area: 76.36	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.45	CX Basic pKa: 2.68	CX LogP: 1.29	CX LogD: 1.29
Aromatic Rings: 4	Heavy Atoms: 25	QED Weighted: 0.60	Np Likeness Score: -2.05

References

1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5,
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):