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Compounds
ALA18238

ID: ALA18238

Max Phase: Preclinical

Molecular Formula: C18H21N5O4

Molecular Weight: 371.40

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O

Standard InChI: InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)

Standard InChI Key: OOEMZCZWZXHBKW-UHFFFAOYSA-N

Associated Targets(Human)

Peripheral myelin protein 22 699 Activities

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

Bloom syndrome protein 4248 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

ATPase family AAA domain-containing protein 5 122566 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

78 kDa glucose-regulated protein 3319 Activities

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

Cerebroside-sulfatase 655 Activities

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

Associated Targets(non-human)

Endonuclease 4 425 Activities

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

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: Yes	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: 371.40	Molecular Weight (Monoisotopic): 371.1594	AlogP: 0.36	#Rotatable Bonds: 5
Polar Surface Area: 125.55	Molecular Species: NEUTRAL	HBA: 9	HBD: 4
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.45	CX Basic pKa: 3.72	CX LogP: 0.45	CX LogD: 0.45
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.51	Np Likeness Score: 0.29

References

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

Source

Source(1):

PubChem BioAssays