Derivative of APC-2059

ID: ALA306620

PubChem CID: 9896889

Max Phase: Preclinical

Molecular Formula: C34H46N12O8

Molecular Weight: 750.82

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1

Standard InChI: InChI=1S/C34H46N12O8/c35-29(36)41-23-5-1-21(2-6-23)17-39-31(47)43-9-13-45(14-10-43)33(49)53-25-19-51-28-26(20-52-27(25)28)54-34(50)46-15-11-44(12-16-46)32(48)40-18-22-3-7-24(8-4-22)42-30(37)38/h1-8,25-28H,9-20H2,(H,39,47)(H,40,48)(H4,35,36,41)(H4,37,38,42)/t25-,26-,27-,28-/m1/s1

Standard InChI Key: SDKLWMXBZVGUHI-BIYDSLDMSA-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

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: 750.82	Molecular Weight (Monoisotopic): 750.3562	AlogP: 0.46	#Rotatable Bonds: 8
Polar Surface Area: 266.02	Molecular Species: BASE	HBA: 10	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 10.59	CX LogP: -0.97	CX LogD: -5.55
Aromatic Rings: 2	Heavy Atoms: 54	QED Weighted: 0.14	Np Likeness Score: -0.43

References

1. 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]

Derivative of APC-2059

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source