2-Fluoro-3-[3-(pyridin-3-yloxy)azetidin-1-yl]benzyl-N-carbamimidoylcarbamate hemi(2R,3R)-tartrate

ID: ALA4102044

PubChem CID: 146029692

Max Phase: Preclinical

Molecular Formula: C38H42F2N10O12

Molecular Weight: 359.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NC(=O)OCc1cccc(N2CC(Oc3cccnc3)C2)c1F.N=C(N)NC(=O)OCc1cccc(N2CC(Oc3cccnc3)C2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI: InChI=1S/2C17H18FN5O3.C4H6O6/c2*18-15-11(10-25-17(24)22-16(19)20)3-1-5-14(15)23-8-13(9-23)26-12-4-2-6-21-7-12;5-1(3(7)8)2(6)4(9)10/h2*1-7,13H,8-10H2,(H4,19,20,22,24);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

Standard InChI Key: RIIHVAVOHXKLCS-CEAXSRTFSA-N

Molfile:

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M  END

Associated Targets(Human)

AOC3 Tchem Amine oxidase, copper containing (450 Activities)

Discover Target: AOC3

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

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

Calculated Properties

Molecular Weight: 359.36	Molecular Weight (Monoisotopic): 359.1394	AlogP: 1.61	#Rotatable Bonds: 5
Polar Surface Area: 113.56	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.46	CX Basic pKa: 7.90	CX LogP: 1.60	CX LogD: 0.99
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.55	Np Likeness Score: -0.99

References

1. Yamaki S, Yamada H, Nagashima A, Kondo M, Shimada Y, Kadono K, Yoshihara K.. (2017) Synthesis and structure activity relationships of carbamimidoylcarbamate derivatives as novel vascular adhesion protein-1 inhibitors., 25 (21): [PMID:28988626] [10.1016/j.bmc.2017.09.036]

2-Fluoro-3-[3-(pyridin-3-yloxy)azetidin-1-yl]benzyl-N-carbamimidoylcarbamate hemi(2R,3R)-tartrate

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source