LY-3200882

Names and Identifiers

Synonyms: Ly 3200882 | Ly-3200882 | Ly3200882 | LY-3200882 | LY3200882

Canonical SMILES: CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1

Standard InChI: InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)

Standard InChI Key: PNPFMWIDAKQFPY-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA4594432
LY 3200882

Associated Targets(Human)

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

Discover Target: TGFBR1

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

Associated Targets(non-human)

H22 (575 Activities)

Explore this target

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

Tgfbr1 TGF-beta receptor type-1 (52 Activities)

Discover Target: Tgfbr1

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: Yes	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: 435.53	Molecular Weight (Monoisotopic): 435.2270	AlogP: 4.67	#Rotatable Bonds: 7
Polar Surface Area: 94.32	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.92	CX Basic pKa: 7.17	CX LogP: 2.83	CX LogD: 2.63
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.56	Np Likeness Score: -0.76

References

1. Unpublished dataset,
2. Tan B, Zhang X, Quan X, Zheng G, Li X, Zhao L, Li W, Li B.. (2020) Design, synthesis and biological activity evaluation of novel 4-((1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl) oxy) pyridine-2-yl) amino derivatives as potent transforming growth factor-β (TGF-β) type I receptor inhibitors., 30 (16): [PMID:32631540] [10.1016/j.bmcl.2020.127339]
3. Xu G,Zhang Y,Wang H,Guo Z,Wang X,Li X,Chang S,Sun T,Yu Z,Xu T,Zhao L,Wang Y,Yu W. (2020) Synthesis and biological evaluation of 4-(pyridin-4-oxy)-3-(3,3-difluorocyclobutyl)-pyrazole derivatives as novel potent transforming growth factor-β type 1 receptor inhibitors., 198 [PMID:32387837] [10.1016/j.ejmech.2020.112354]
4. Wang Z, Zhang Y, Wang H, Wang X, Yu Z, Zhao L.. (2022) Synthesis and biological evaluation of 4-(pyridine-4-oxy)-3-(tetrahydro-2H-pyran-4-yl)-pyrazole derivatives as novel, potent of ALK5 receptor inhibitors., 61 [PMID:35051574] [10.1016/j.bmcl.2022.128552]

Source

Source(2):