10-(4-(1-(2-((S)-1-((S)-2-((R)-1-(bis(4-(methylthio)phenoxy)phosphoryl)-2-methylpropylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)phenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA4277776

PubChem CID: 145985162

Max Phase: Preclinical

Molecular Formula: C51H60BF2N8O6PS2

Molecular Weight: 1025.01

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)Cn2cc(-c3ccc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)nn2)C(C)C)C(C)C)cc1

Standard InChI: InChI=1S/C51H60BF2N8O6PS2/c1-30(2)46(51(65)60-25-11-12-43(60)49(64)56-50(31(3)4)69(66,67-38-17-21-40(70-9)22-18-38)68-39-19-23-41(71-10)24-20-39)55-44(63)29-59-28-42(57-58-59)36-13-15-37(16-14-36)45-47-32(5)26-34(7)61(47)52(53,54)62-35(8)27-33(6)48(45)62/h13-24,26-28,30-31,43,46,50H,11-12,25,29H2,1-10H3,(H,55,63)(H,56,64)/t43-,46-,50+/m0/s1

Standard InChI Key: GELPKEKNUFROCT-DPYUZCOXSA-N

Molfile:

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M  END

Associated Targets(Human)

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

CTSL Tclin Cathepsin L (3852 Activities)

Discover Target: CTSL

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

Associated Targets(non-human)

CELA2A Pancreatic elastase (395 Activities)

Discover Target: CELA2A

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

F10 Coagulation factor X (201 Activities)

Discover Target: F10

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: 1025.01	Molecular Weight (Monoisotopic): 1024.3876	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

10-(4-(1-(2-((S)-1-((S)-2-((R)-1-(bis(4-(methylthio)phenoxy)phosphoryl)-2-methylpropylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)phenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source