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Compounds
ALA1413198

ID: ALA1413198

Max Phase: Preclinical

Molecular Formula: C20H21FN4O4S2

Molecular Weight: 464.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C)c1C

Standard InChI: InChI=1S/C20H21FN4O4S2/c1-4-28-19(27)17-11(2)12(3)31-18(17)23-15(26)10-30-20-25-24-16(29-20)9-22-14-7-5-13(21)6-8-14/h5-8,22H,4,9-10H2,1-3H3,(H,23,26)

Standard InChI Key: HCXYWPRKNSIGSU-UHFFFAOYSA-N

Associated Targets(Human)

Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities

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

Aldehyde dehydrogenase 1A1 77053 Activities

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

Neuropeptide S receptor 15785 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

ATPase family AAA domain-containing protein 5 122566 Activities

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

Geminin 128009 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

Rap guanine nucleotide exchange factor 4 11476 Activities

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

Associated Targets(non-human)

Ferritin light chain 43324 Activities

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

Beta-lactamase AmpC 62480 Activities

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

Plasmodium falciparum 966862 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: 464.54	Molecular Weight (Monoisotopic): 464.0988	AlogP: 4.41	#Rotatable Bonds: 9
Polar Surface Area: 106.35	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.52	CX Basic pKa: 2.51	CX LogP: 4.40	CX LogD: 4.40
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.35	Np Likeness Score: -2.65

References

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

Source

Source(1):

PubChem BioAssays