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(2S,4S)-1-[(3R)-3-amino-4-(4-iodophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

ID: ALA3330054

Chembl Id: CHEMBL3330054

PubChem CID: 118712769

Max Phase: Preclinical

Molecular Formula: C15H17FIN3O

Molecular Weight: 401.22

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(I)cc1

Standard InChI: InChI=1S/C15H17FIN3O/c16-11-6-14(8-18)20(9-11)15(21)7-13(19)5-10-1-3-12(17)4-2-10/h1-4,11,13-14H,5-7,9,19H2/t11-,13+,14-/m0/s1

Standard InChI Key: FWANBQMVYZYPCT-YUTCNCBUSA-N

DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)

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

DPP8 Tchem Dipeptidyl peptidase VIII (2139 Activities)

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

DPP7 Tchem Dipeptidyl peptidase II (2000 Activities)

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

DPP9 Tchem Dipeptidyl peptidase IX (1624 Activities)

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

FAP Tchem Fibroblast activation protein alpha (827 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: 401.22	Molecular Weight (Monoisotopic): 401.0400	AlogP: 2.01	#Rotatable Bonds: 4
Polar Surface Area: 70.12	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.94	CX LogP: 1.63	CX LogD: 0.09
Aromatic Rings: 1	Heavy Atoms: 21	QED Weighted: 0.79	Np Likeness Score: -0.60

1. Ji X, Xia C, Wang J, Su M, Zhang L, Dong T, Li Z, Wan X, Li J, Li J, Zhao L, Gao Z, Jiang H, Liu H.. (2014) Design, synthesis and biological evaluation of 4-fluoropyrrolidine-2-carbonitrile and octahydrocyclopenta[b]pyrrole-2-carbonitrile derivatives as dipeptidyl peptidase IV inhibitors., 86 [PMID:25164763] [10.1016/j.ejmech.2014.08.059]

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