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(R)-3-Amino-4-(2-fluoro-phenyl)-1-piperazin-1-yl-butan-1-one

ID: ALA184624

Chembl Id: CHEMBL184624

PubChem CID: 9835053

Max Phase: Preclinical

Molecular Formula: C14H20FN3O

Molecular Weight: 265.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H](CC(=O)N1CCNCC1)Cc1ccccc1F

Standard InChI: InChI=1S/C14H20FN3O/c15-13-4-2-1-3-11(13)9-12(16)10-14(19)18-7-5-17-6-8-18/h1-4,12,17H,5-10,16H2/t12-/m1/s1

Standard InChI Key: ZYVMQOXKKAGGNG-GFCCVEGCSA-N

Parent:

ALA184624
(R)-3-amino-4-(2-fluorophenyl)-1-(piperazin-1-yl)butan-1-one

DPP4 Tclin Dipeptidyl peptidase IV (7109 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

XPNPEP1 Tchem Xaa-Pro aminopeptidase 1 (90 Activities)

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

PEPD Tchem Xaa-Pro dipeptidase (89 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: 265.33	Molecular Weight (Monoisotopic): 265.1590	AlogP: 0.52	#Rotatable Bonds: 4
Polar Surface Area: 58.36	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.86	CX LogP: 0.41	CX LogD: -1.57
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.83	Np Likeness Score: -1.20

1. Brockunier LL, He J, Colwell LF, Habulihaz B, He H, Leiting B, Lyons KA, Marsilio F, Patel RA, Teffera Y, Wu JK, Thornberry NA, Weber AE, Parmee ER.. (2004) Substituted piperazines as novel dipeptidyl peptidase IV inhibitors., 14 (18): [PMID:15324904] [10.1016/j.bmcl.2004.06.065]
2. Kim D, Kowalchick JE, Brockunier LL, Parmee ER, Eiermann GJ, Fisher MH, He H, Leiting B, Lyons K, Scapin G, Patel SB, Petrov A, Pryor KD, Roy RS, Wu JK, Zhang X, Wyvratt MJ, Zhang BB, Zhu L, Thornberry NA, Weber AE.. (2008) Discovery of potent and selective dipeptidyl peptidase IV inhibitors derived from beta-aminoamides bearing subsituted triazolopiperazines., 51 (3): [PMID:18201067] [10.1021/jm070330v]
3. Kumar S, Mittal A, Mittal A.. (2021) A review upon medicinal perspective and designing rationale of DPP-4 inhibitors., 46 [PMID:34428715] [10.1016/j.bmc.2021.116354]

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