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Compounds
ALA1736045

ID: ALA1736045

Max Phase: Preclinical

Molecular Formula: C20H16F2N4O5S

Molecular Weight: 462.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2

Standard InChI: InChI=1S/C20H16F2N4O5S/c21-12-2-1-3-13(22)18(12)19(28)23-9-17-25-26-20(31-17)32-10-16(27)24-11-4-5-14-15(8-11)30-7-6-29-14/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,27)

Standard InChI Key: IIXZOZBJGAKTER-UHFFFAOYSA-N

Associated Targets(Human)

Cellular tumor antigen p53 48468 Activities

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

Chromobox protein homolog 1 92434 Activities

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

Steroidogenic factor 1 399 Activities

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

Orphan nuclear receptor LRH-1 736 Activities

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

Associated Targets(non-human)

Luciferin 4-monooxygenase 66902 Activities

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

Alpha trans-inducing protein (VP16) 945 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: 462.43	Molecular Weight (Monoisotopic): 462.0809	AlogP: 2.78	#Rotatable Bonds: 7
Polar Surface Area: 115.58	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.34	CX Basic pKa:	CX LogP: 1.54	CX LogD: 1.54
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.52	Np Likeness Score: -2.42

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays