ethyl 10-oxo-10-(2-(2-(2-(2-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethylamino)decylphosphonofluoridate

ID: ALA377737

PubChem CID: 44412280

Max Phase: Preclinical

Molecular Formula: C38H72FN4O12PS

Molecular Weight: 859.05

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOP(=O)(F)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI: InChI=1S/C38H72FN4O12PS/c1-2-55-56(39,47)31-11-7-5-3-4-6-8-13-35(44)40-15-17-48-19-21-50-23-25-52-27-29-54-30-28-53-26-24-51-22-20-49-18-16-41-36(45)14-10-9-12-34-37-33(32-57-34)42-38(46)43-37/h33-34,37H,2-32H2,1H3,(H,40,44)(H,41,45)(H2,42,43,46)/t33-,34-,37-,56?/m0/s1

Standard InChI Key: DXIPUHOKKWYVAJ-IPAHOBEZSA-N

Molfile:

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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

CTRB1 Tchem Beta-chymotrypsin (261 Activities)

Discover Target: CTRB1

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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: 859.05	Molecular Weight (Monoisotopic): 858.4589	AlogP: 4.38	#Rotatable Bonds: 41
Polar Surface Area: 190.24	Molecular Species: NEUTRAL	HBA: 13	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.49	CX Basic pKa: ┄	CX LogP: 1.10	CX LogD: 1.10
Aromatic Rings: ┄	Heavy Atoms: 57	QED Weighted: 0.04	Np Likeness Score: -0.32

ethyl 10-oxo-10-(2-(2-(2-(2-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethylamino)decylphosphonofluoridate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source