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Compounds
ALA3213975

ID: ALA3213975

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O3

Molecular Weight: 345.79

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(N/N=C/c1cccc(Cl)c1)c1c(O)nc2c(c1O)CCCC2

Standard InChI: InChI=1S/C17H16ClN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h3-5,8-9H,1-2,6-7H2,(H,21,24)(H2,20,22,23)/b19-9+

Standard InChI Key: KTPGZXNQGRFJSZ-DJKKODMXSA-N

Associated Targets(Human)

Ras-related protein Rab-9A 22488 Activities

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

Niemann-Pick C1 protein 18985 Activities

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

Tumor susceptibility gene 101 protein 2874 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

DNA polymerase iota 116820 Activities

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

Breast cancer type 1 susceptibility protein 15908 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 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

Plasmodium falciparum 966862 Activities

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

Luciferin 4-monooxygenase 66902 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: 345.79	Molecular Weight (Monoisotopic): 345.0880	AlogP: 2.79	#Rotatable Bonds: 3
Polar Surface Area: 94.81	Molecular Species: ACID	HBA: 5	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.67	CX Basic pKa: 1.31	CX LogP: 4.96	CX LogD: 3.55
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.59	Np Likeness Score: -1.34

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays