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Compounds
ALA1316080

ID: ALA1316080

Max Phase: Preclinical

Molecular Formula: C15H11N3Na3O8P

Molecular Weight: 395.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1nc(/N=N\c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]

Standard InChI: InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17-;;;

Standard InChI Key: VCUDBCPCDKEAKO-IJRZPAASSA-K

Associated Targets(Human)

Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities

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

Hypoxia-inducible factor 1 alpha 6027 Activities

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

Guanine nucleotide-binding protein G(i) subunit alpha-1/Regulator of G-protein signaling 12 61 Activities

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

Cytochrome P450 3A4 53859 Activities

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

Cytochrome P450 2D6 33882 Activities

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

Associated Targets(non-human)

Pyruvate kinase 6726 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: 395.26	Molecular Weight (Monoisotopic): 395.0519	AlogP: 2.63	#Rotatable Bonds: 7
Polar Surface Area: 178.97	Molecular Species: ACID	HBA: 8	HBD: 4
#RO5 Violations: 0	HBA (Lipinski): 11	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.57	CX Basic pKa:	CX LogP: 2.71	CX LogD: -4.15
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.31	Np Likeness Score: 0.19

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays