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Compounds
ALA1496042

SID24785038

ID: ALA1496042

Chembl Id: CHEMBL1496042

PubChem CID: 2417477

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S2

Molecular Weight: 402.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(S)=NCc3ccccc3)cc2)no1

Standard InChI: InChI=1S/C18H18N4O3S2/c1-13-11-17(21-25-13)22-27(23,24)16-9-7-15(8-10-16)20-18(26)19-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)(H2,19,20,26)

Standard InChI Key: KAAPIQDRYUXBPN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1496042
4-(3-Benzylthioureido)-N-(5-methylisoxazol-3-yl)benzenesulfonamide

Associated Targets(Human)

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

HeLa (62764 Activities)

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

Associated Targets(non-human)

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Plasmodium falciparum (966862 Activities)

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

Chlamydia pneumoniae (241 Activities)

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

Chlamydia trachomatis (699 Activities)

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

Yersinia pseudotuberculosis (544 Activities)

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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: 402.50	Molecular Weight (Monoisotopic): 402.0820	AlogP: 3.68	#Rotatable Bonds: 6
Polar Surface Area: 96.59	Molecular Species: ACID	HBA: 5	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.00	CX Basic pKa: 4.95	CX LogP: 3.58	CX LogD: 2.34
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.33	Np Likeness Score: -1.93

References

1. PubChem BioAssay data set,
2. Sunduru N, Salin O, Gylfe Å, Elofsson M.. (2015) Design, synthesis and evaluation of novel polypharmacological antichlamydial agents., 101 [PMID:26204507] [10.1016/j.ejmech.2015.07.019]

Source

Source(2):