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US9090625, 4::US9260450, 4

ID: ALA3704651

Chembl Id: CHEMBL3704651

PubChem CID: 24880914

Max Phase: Preclinical

Molecular Formula: C18H16N4S

Molecular Weight: 320.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1cnn(-c2cccc(C)n2)c1-c1cc2cnccc2s1

Standard InChI: InChI=1S/C18H16N4S/c1-3-13-11-20-22(17-6-4-5-12(2)21-17)18(13)16-9-14-10-19-8-7-15(14)23-16/h4-11H,3H2,1-2H3

Standard InChI Key: NIQVUPWBHUGPKD-UHFFFAOYSA-N

Parent:

ALA3704651
2-[4-Ethyl-2-(6-methylpyridin-2-yl)pyrazol-3-yl]thieno[3,2-c]pyridine

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

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

TGFB2 Tbio Transforming growth factor beta-2 (5 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: 320.42	Molecular Weight (Monoisotopic): 320.1096	AlogP: 4.41	#Rotatable Bonds: 3
Polar Surface Area: 43.60	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.63	CX LogP: 3.75	CX LogD: 3.75
Aromatic Rings: 4	Heavy Atoms: 23	QED Weighted: 0.56	Np Likeness Score: -1.71

1. (2015) Therapeutic pyrazolyl thienopyridines,
2. (2016) Therapeutic pyrazolyl thienopyridines,
3. Guo Z, Song X, Zhao LM, Piao MG, Quan J, Piao HR, Jin CH.. (2019) Synthesis and biological evaluation of novel benzo[c][1,2,5]thiadiazol-5-yl and thieno[3,2-c]- pyridin-2-yl imidazole derivatives as ALK5 inhibitors., 29 (16): [PMID:31303386] [10.1016/j.bmcl.2019.07.015]
4. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028]

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