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Compounds
ALA4555143

N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-(1-phenyl-1H-tetrazol-5-ylthio)acetamide

ID: ALA4555143

Chembl Id: CHEMBL4555143

PubChem CID: 2125863

Max Phase: Preclinical

Molecular Formula: C22H23N7OS

Molecular Weight: 433.54

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1

Standard InChI: InChI=1S/C22H23N7OS/c1-22(2,3)18-14-19(28(25-18)16-10-6-4-7-11-16)23-20(30)15-31-21-24-26-27-29(21)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,30)

Standard InChI Key: KZFPHKZQVCYHEZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4555143
N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

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

NFE2 Tchem Transcription factor NF-E2 45 kDa subunit (2 Activities)

Discover Target: NFE2

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: 433.54	Molecular Weight (Monoisotopic): 433.1685	AlogP: 3.88	#Rotatable Bonds: 6
Polar Surface Area: 90.52	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.55	CX Basic pKa: 1.99	CX LogP: 5.03	CX LogD: 5.03
Aromatic Rings: 4	Heavy Atoms: 31	QED Weighted: 0.46	Np Likeness Score: -2.51

References

1. Subramanian G, Bowen SJ, Zhu Y, Roush N, Zachary T, Javens C, Williams T, Janssen A, Gonzales A.. (2019) Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA)., 29 (19): [PMID:31444087] [10.1016/j.bmcl.2019.126624]

Source

Source(1):

Scientific Literature