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Compounds
ALA4458913

1-(5-((7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methylthio)-1,3,4-thiadiazol-2-yl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4458913

Chembl Id: CHEMBL4458913

PubChem CID: 50802201

Max Phase: Preclinical

Molecular Formula: C20H15F3N6O2S2

Molecular Weight: 492.51

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1

Standard InChI: InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)

Standard InChI Key: OQDBRNRNKHKMSL-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4458913
3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea

Associated Targets(Human)

NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)

Discover Target: NTRK1

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

NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)

Discover Target: NTRK2

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

Associated Targets(non-human)

Ntrk1 Nerve growth factor receptor Trk-A (41 Activities)

Discover Target: Ntrk1

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: Unknown	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

Calculated Properties

Molecular Weight: 492.51	Molecular Weight (Monoisotopic): 492.0650	AlogP: 4.81	#Rotatable Bonds: 5
Polar Surface Area: 101.28	Molecular Species: ACID	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 6.37	CX Basic pKa: 0.97	CX LogP: 3.96	CX LogD: 3.08
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.31	Np Likeness Score: -3.02

References

1. Subramanian G, Zhu Y, Bowen SJ, Roush N, White JA, Huczek D, Zachary T, Javens C, Williams T, Janssen A, Gonzales A.. (2019) Lead identification and characterization of hTrkA type 2 inhibitors., 29 (22): [PMID:31610943] [10.1016/j.bmcl.2019.126680]

Source

Source(1):

Scientific Literature