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Compounds
ALA1563641

SID863097

ID: ALA1563641

Chembl Id: CHEMBL1563641

PubChem CID: 664335

Max Phase: Preclinical

Molecular Formula: C22H23N5O3S

Molecular Weight: 437.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1

Standard InChI: InChI=1S/C22H23N5O3S/c1-26-20(24-25-22(26)31-15-19(28)27-10-12-30-13-11-27)17-8-5-9-18(14-17)23-21(29)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,23,29)

Standard InChI Key: JFKPYUBHTOUKDP-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1563641
N-[3-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

Associated Targets(Human)

RGS12 Tbio Regulator of G-protein signaling 12 (93 Activities)

Discover Target: RGS12

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

EIF4H Tchem Eukaryotic translation initiation factor 4H (242 Activities)

Discover Target: EIF4H

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

PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)

Discover Target: PABPC1

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)

Discover Target: APOBEC3A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 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: 437.53	Molecular Weight (Monoisotopic): 437.1522	AlogP: 2.69	#Rotatable Bonds: 6
Polar Surface Area: 89.35	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.36	CX LogP: 2.14	CX LogD: 2.14
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.60	Np Likeness Score: -2.48

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays