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Compounds
ALA1601538

ID: ALA1601538

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O3S

Molecular Weight: 387.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: NC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1

Standard InChI: InChI=1S/C18H14ClN3O3S/c19-15-12-3-1-2-4-13(12)26-16(15)18(25)21-9-14(23)22-11-7-5-10(6-8-11)17(20)24/h1-8H,9H2,(H2,20,24)(H,21,25)(H,22,23)

Standard InChI Key: AJAJCGQXSCRJDG-UHFFFAOYSA-N

Associated Targets(Human)

Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities

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

Photoreceptor-specific nuclear receptor 502 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

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

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities

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

Glycoprotein hormones alpha chain 29278 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)

6-phospho-1-fructokinase 7870 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: 387.85	Molecular Weight (Monoisotopic): 387.0444	AlogP: 3.02	#Rotatable Bonds: 5
Polar Surface Area: 101.29	Molecular Species: NEUTRAL	HBA: 4	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.76	CX Basic pKa:	CX LogP: 2.42	CX LogD: 2.42
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.63	Np Likeness Score: -2.13

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays