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4-(5-(benzo[d][1,3]dioxol-5-yl)-1-(6-methylpyridin-2-yl)-1H-pyrazol-3-yl)benzonitrile

ID: ALA549312

Chembl Id: CHEMBL549312

PubChem CID: 45272029

Max Phase: Preclinical

Molecular Formula: C23H16N4O2

Molecular Weight: 380.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1

Standard InChI: InChI=1S/C23H16N4O2/c1-15-3-2-4-23(25-15)27-20(18-9-10-21-22(11-18)29-14-28-21)12-19(26-27)17-7-5-16(13-24)6-8-17/h2-12H,14H2,1H3

Standard InChI Key: DJGSTUHMQLLBGH-UHFFFAOYSA-N

Parent:

ALA549312
4-[5-(1,3-Benzodioxol-5-yl)-1-(6-methylpyridin-2-yl)pyrazol-3-yl]benzonitrile

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

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

ACVR1B Tchem Activin receptor type-1B (1131 Activities)

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

ACVR1C Tbio Activin receptor type-1C (35 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 380.41	Molecular Weight (Monoisotopic): 380.1273	AlogP: 4.51	#Rotatable Bonds: 3
Polar Surface Area: 72.96	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.01	CX LogP: 4.65	CX LogD: 4.65
Aromatic Rings: 4	Heavy Atoms: 29	QED Weighted: 0.52	Np Likeness Score: -1.44

1. Li X, Wang L, Long L, Xiao J, Hu Y, Li S.. (2009) Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles and 1,3,5-trisubstituted pyrazoles as inhibitors of transforming growth factor beta type 1 receptor (ALK5)., 19 (16): [PMID:19616940] [10.1016/j.bmcl.2009.04.066]

Source(1):