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(2,4-dichloro-5-methylphenyl)(2,6-dinitro-4-(trifluoromethyl)phenyl)sulfane

ID: ALA210136

Chembl Id: CHEMBL210136

PubChem CID: 2799598

Max Phase: Preclinical

Molecular Formula: C14H7Cl2F3N2O4S

Molecular Weight: 427.19

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl

Standard InChI: InChI=1S/C14H7Cl2F3N2O4S/c1-6-2-12(9(16)5-8(6)15)26-13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

Standard InChI Key: CWGMTKYIWZZWGH-UHFFFAOYSA-N

Parent:

ALA210136
1,5-Dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene

Leishmania donovani (89745 Activities)

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

Leishmania mexicana (936 Activities)

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

Leishmania sp. (21 Activities)

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

Vero (26788 Activities)

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

Leishmania amazonensis (3813 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: 427.19	Molecular Weight (Monoisotopic): 425.9456	AlogP: 6.29	#Rotatable Bonds: 4
Polar Surface Area: 86.28	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 6.64	CX LogD: 6.64
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.42	Np Likeness Score: -1.34

1. Delfín DA, Bhattacharjee AK, Yakovich AJ, Werbovetz KA.. (2006) Activity of and initial mechanistic studies on a novel antileishmanial agent identified through in silico pharmacophore development and database searching., 49 (14): [PMID:16821779] [10.1021/jm060156v]
2. Delfín DA, Morgan RE, Zhu X, Werbovetz KA.. (2009) Redox-active dinitrodiphenylthioethers against Leishmania: synthesis, structure-activity relationships and mechanism of action studies., 17 (2): [PMID:19058972] [10.1016/j.bmc.2008.11.031]
3. Goodarzi M, da Cunha EF, Freitas MP, Ramalho TC.. (2010) QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides., 45 (11): [PMID:20728249] [10.1016/j.ejmech.2010.07.060]

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