diphenyl (S)-5-amino-1-((S)-1-(3-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethoxy)ethoxy)ethoxy)ethoxy)propanoyl)pyrrolidine-2-carboxamido)pentylphosphonate

ID: ALA377651

PubChem CID: 44412151

Max Phase: Preclinical

Molecular Formula: C43H65N6O11PS

Molecular Weight: 905.06

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI: InChI=1S/C43H65N6O11PS/c44-21-10-9-19-39(61(54,59-33-12-3-1-4-13-33)60-34-14-5-2-6-15-34)47-42(52)36-16-11-23-49(36)40(51)20-24-55-26-28-57-30-31-58-29-27-56-25-22-45-38(50)18-8-7-17-37-41-35(32-62-37)46-43(53)48-41/h1-6,12-15,35-37,39,41H,7-11,16-32,44H2,(H,45,50)(H,47,52)(H2,46,48,53)/t35-,36-,37-,39-,41-/m0/s1

Standard InChI Key: IDYXWNLWEWPKFX-PPJGDPJPSA-N

Molfile:

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M  END

Associated Targets(Human)

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

PRSS1 Tclin Trypsin (2137 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: 905.06	Molecular Weight (Monoisotopic): 904.4170	AlogP: 4.20	#Rotatable Bonds: 31
Polar Surface Area: 218.11	Molecular Species: BASE	HBA: 13	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.92	CX Basic pKa: 10.19	CX LogP: 1.43	CX LogD: -1.12
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.04	Np Likeness Score: -0.53

diphenyl (S)-5-amino-1-((S)-1-(3-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethoxy)ethoxy)ethoxy)ethoxy)propanoyl)pyrrolidine-2-carboxamido)pentylphosphonate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source