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Compounds
ALA1354197

ID: ALA1354197

Max Phase: Preclinical

Molecular Formula: C22H25N3O7S

Molecular Weight: 475.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C

Standard InChI: InChI=1S/C22H25N3O7S/c1-10-16(21(27)31-7)11(2)23-17(10)18(26)12(3)33-22-25-24-20(32-22)13-8-14(28-4)19(30-6)15(9-13)29-5/h8-9,12,23H,1-7H3

Standard InChI Key: FUMDZMBSPVWEAQ-UHFFFAOYSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

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

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities

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

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities

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

Nuclear factor erythroid 2-related factor 2 95332 Activities

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

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

ATPase family AAA domain-containing protein 5 122566 Activities

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

Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

Associated Targets(non-human)

Cruzipain 33337 Activities

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

Properties

Molecular Weight: 475.52	Molecular Weight (Monoisotopic): 475.1413	AlogP: 3.86	#Rotatable Bonds: 9
Polar Surface Area: 125.77	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 10	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.19	CX Basic pKa:	CX LogP: 3.02	CX LogD: 3.02
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.28	Np Likeness Score: -1.22

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays