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Compounds
ALA1408841

ID: ALA1408841

Max Phase: Preclinical

Molecular Formula: C23H23N3O6

Molecular Weight: 437.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC

Standard InChI: InChI=1S/C23H23N3O6/c1-3-30-18-13-9-8-12-17(18)24-20(27)15-32-19-14-21(28)26(16-10-6-5-7-11-16)25-22(19)23(29)31-4-2/h5-14H,3-4,15H2,1-2H3,(H,24,27)

Standard InChI Key: GNWFMCYFGHWISM-UHFFFAOYSA-N

Associated Targets(Human)

Ubiquitin-conjugating enzyme E2 N 1570 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

GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities

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

DNA polymerase iota 116820 Activities

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

Associated Targets(non-human)

Beta-lactamase AmpC 62480 Activities

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

Bcl-2-related protein A1 724 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: 437.45	Molecular Weight (Monoisotopic): 437.1587	AlogP: 2.83	#Rotatable Bonds: 9
Polar Surface Area: 108.75	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.61	CX Basic pKa:	CX LogP: 3.26	CX LogD: 3.26
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.51	Np Likeness Score: -1.79

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays