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Compounds
ALA3325892

[5-(4-butyryl-5-methyl-pyrazol-1-yl)-pyrazin-2-yl]-5-chloro-1-[2-(4-methyl-piperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide

ID: ALA3325892

Chembl Id: CHEMBL3325892

PubChem CID: 66575821

Max Phase: Preclinical

Molecular Formula: C28H31ClN8O3

Molecular Weight: 563.06

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C

Standard InChI: InChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-13-32-37(18(21)2)26-15-30-25(14-31-26)33-28(40)22-16-36(23-7-6-19(29)12-20(22)23)17-27(39)35-10-8-34(3)9-11-35/h6-7,12-16H,4-5,8-11,17H2,1-3H3,(H,30,33,40)

Standard InChI Key: CPGFYWIDGQNGRU-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3325892
N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

Associated Targets(Human)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

Associated Targets(non-human)

P2ry12 Purinergic receptor P2Y12 (121 Activities)

Discover Target: P2ry12

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

Blood (1237 Activities)

Explore this target

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: 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: 563.06	Molecular Weight (Monoisotopic): 562.2208	AlogP: 3.59	#Rotatable Bonds: 8
Polar Surface Area: 118.25	Molecular Species: NEUTRAL	HBA: 9	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.96	CX LogP: 2.70	CX LogD: 2.56
Aromatic Rings: 4	Heavy Atoms: 40	QED Weighted: 0.33	Np Likeness Score: -1.88

References

1. Boldron C, Besse A, Bordes MF, Tissandié S, Yvon X, Gau B, Badorc A, Rousseaux T, Barré G, Meneyrol J, Zech G, Nazare M, Fossey V, Pflieger AM, Bonnet-Lignon S, Millet L, Briot C, Dol F, Hérault JP, Savi P, Lassalle G, Delesque N, Herbert JM, Bono F.. (2014) N-[6-(4-butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist., 57 (17): [PMID:25075638] [10.1021/jm500588w]
2. Al-Najjar BO, Saqallah FG, Abbas MA, Al-Hijazeen SZ, Sibai OA.. (2022) P2Y₁₂ antagonists: Approved drugs, potential naturally isolated and synthesised compounds, and related in-silico studies., 227 [PMID:34731765] [10.1016/j.ejmech.2021.113924]

Source

Source(1):

Scientific Literature