SID24810444

Names and Identifiers

Canonical SMILES: Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCCN3CCN(C)CC3)cc12

Standard InChI: InChI=1S/C24H37N7S/c1-19-17-23(31-15-11-29(3)12-16-31)27-22-6-5-20(18-21(19)22)26-24(32)25-7-4-8-30-13-9-28(2)10-14-30/h5-6,17-18H,4,7-16H2,1-3H3,(H2,25,26,32)

Standard InChI Key: AXFZHCWYAXFSPB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1373317
3-[4-Methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea

Associated Targets(Human)

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)

Discover Target: RAD54L

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

Discover Target: RAD52

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

RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)

Discover Target: RAD51

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

Associated Targets(non-human)

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: 455.68	Molecular Weight (Monoisotopic): 455.2831	AlogP: 2.63	#Rotatable Bonds: 6
Polar Surface Area: 50.24	Molecular Species: ACID	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.16	CX Basic pKa: 8.34	CX LogP: 2.98	CX LogD: 2.66
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.30	Np Likeness Score: -1.61

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,
3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same,

Source

Source(2):