JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

(E)-4-(4-amino-2-fluorobut-2-enyloxy)-N-cyclopentylbenzamide

ID: ALA2029545

Chembl Id: CHEMBL2029545

PubChem CID: 42601491

Max Phase: Preclinical

Molecular Formula: C16H21FN2O2

Molecular Weight: 292.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1

Standard InChI: InChI=1S/C16H21FN2O2/c17-13(9-10-18)11-21-15-7-5-12(6-8-15)16(20)19-14-3-1-2-4-14/h5-9,14H,1-4,10-11,18H2,(H,19,20)/b13-9+

Standard InChI Key: XJTLIUXAOFUPSH-UKTHLTGXSA-N

Parent:

ALA2029545
4-[(E)-4-amino-2-fluorobut-2-enoxy]-N-cyclopentylbenzamide

AOC3 Tchem Amine oxidase, copper containing (450 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

DAO Tchem D-amino-acid oxidase (802 Activities)

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

Aoc3 Amine oxidase, copper containing (62 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: 292.35	Molecular Weight (Monoisotopic): 292.1587	AlogP: 2.55	#Rotatable Bonds: 6
Polar Surface Area: 64.35	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.56	CX LogP: 1.75	CX LogD: -0.36
Aromatic Rings: 1	Heavy Atoms: 21	QED Weighted: 0.85	Np Likeness Score: -0.80

1. Foot JS, Deodhar M, Turner CI, Yin P, van Dam EM, Silva DG, Olivieri A, Holt A, McDonald IA.. (2012) The discovery and development of selective 3-fluoro-4-aryloxyallylamine inhibitors of the amine oxidase activity of semicarbazide-sensitive amine oxidase/vascular adhesion protein-1 (SSAO/VAP-1)., 22 (12): [PMID:22595173] [10.1016/j.bmcl.2012.04.111]

Source(1):