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(3S,8aS)-3-(4-fluorobenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

ID: ALA3219175

Chembl Id: CHEMBL3219175

PubChem CID: 15790235

Max Phase: Preclinical

Molecular Formula: C14H15FN2O2

Molecular Weight: 262.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]12

Standard InChI: InChI=1S/C14H15FN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(17)13(18)16-11/h3-6,11-12H,1-2,7-8H2,(H,16,18)/t11-,12-/m0/s1

Standard InChI Key: QEUBZZYHXSGWAV-RYUDHWBXSA-N

Parent:

ALA3219175
(3S,8aS)-3-[(4-fluorophenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CCL2 Tchem C-C motif chemokine 2 (131 Activities)

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

CCL5 Tchem C-C motif chemokine 5 (54 Activities)

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

CCL7 Tbio C-C motif chemokine 7 (13 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: 262.28	Molecular Weight (Monoisotopic): 262.1118	AlogP: 0.86	#Rotatable Bonds: 2
Polar Surface Area: 49.41	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.77	CX Basic pKa: ┄	CX LogP: 1.00	CX LogD: 1.00
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.86	Np Likeness Score: 0.27

1. Saleki M, Colgin N, Kirby JA, Cobb SL, Ali S. (2013) Evaluation of two cyclic di-peptides as inhibitors of CCL2 induced chemotaxis, 4 (5): [10.1039/C3MD00043E]

Source(1):