1,5-di{4-[4-amino(imino)methylaminobenzylcarbamoyl]hexahydro-1-pyrazinylcarbonyloxy}cyclooctane

ID: ALA46809

PubChem CID: 9875345

Max Phase: Preclinical

Molecular Formula: C36H52N12O6

Molecular Weight: 748.89

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: APC-1390 | CHEMBL46809|APC-1390|SCHEMBL7415218|BDBM50093142|BDBM50218667|1,5-di{4-[4-amino(imino)methylaminobenzylcarbamoyl]hexahydro-1-pyrazinylcarbonyloxy}cyclooctane

Canonical SMILES: N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1

Standard InChI: InChI=1S/C36H52N12O6/c37-31(38)43-27-11-7-25(8-12-27)23-41-33(49)45-15-19-47(20-16-45)35(51)53-29-3-1-4-30(6-2-5-29)54-36(52)48-21-17-46(18-22-48)34(50)42-24-26-9-13-28(14-10-26)44-32(39)40/h7-14,29-30H,1-6,15-24H2,(H,41,49)(H,42,50)(H4,37,38,43)(H4,39,40,44)/t29-,30+

Standard InChI Key: BYQFZIDMWZQLEL-RNPORBBMSA-N

Molfile:

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M  END

Associated Targets(Human)

TPSG1 Tchem Tryptase gamma (16 Activities)

Discover Target: TPSG1

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

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

TPSD1 Tbio Tryptase (330 Activities)

Discover Target: TPSD1

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

TPSAB1 Tclin Tryptase beta-1 (295 Activities)

Discover Target: TPSAB1

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: 748.89	Molecular Weight (Monoisotopic): 748.4133	AlogP: 3.02	#Rotatable Bonds: 8
Polar Surface Area: 247.56	Molecular Species: BASE	HBA: 8	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 10.59	CX LogP: 1.22	CX LogD: -3.36
Aromatic Rings: 2	Heavy Atoms: 54	QED Weighted: 0.14	Np Likeness Score: -0.48

References

1. Dener JM, Rice KD, Newcomb WS, Wang VR, Young WB, Gangloff AR, Kuo EY, Cregar L, Putnam D, Wong M.. (2001) Dibasic inhibitors of human mast cell tryptase. Part 3: identification of a series of potent and selective inhibitors containing the benzamidine functionality., 11 (13): [PMID:11425524] [10.1016/s0960-894x(01)00254-2]
2. Dener JM, Wang VR, Rice KD, Gangloff AR, Kuo EY, Newcomb WS, Putnam D, Wong M.. (2001) Monocharged inhibitors of mast cell tryptase derived from potent and selective dibasic inhibitors., 11 (17): [PMID:11527724] [10.1016/s0960-894x(01)00444-9]
3. Rice KD, Gangloff AR, Kuo EY, Dener JM, Wang VR, Lum R, Newcomb WS, Havel C, Putnam D, Cregar L, Wong M, Warne RL.. (2000) Dibasic inhibitors of human mast cell tryptase. Part 1: synthesis and optimization of a novel class of inhibitors., 10 (20): [PMID:11055355] [10.1016/s0960-894x(00)00484-4]
4. Rice KD, Wang VR, Gangloff AR, Kuo EY, Dener JM, Newcomb WS, Young WB, Putnam D, Cregar L, Wong M, Simpson PJ.. (2000) Dibasic inhibitors of human mast cell tryptase. Part 2: structure-activity relationships and requirements for potent activity., 10 (20): [PMID:11055356] [10.1016/s0960-894x(00)00485-6]

1,5-di{4-[4-amino(imino)methylaminobenzylcarbamoyl]hexahydro-1-pyrazinylcarbonyloxy}cyclooctane

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source