2-((5R,8R)-5-benzyl-8-(2-(2,6-dimethylbenzoyloxy)acetyl)-3,6,14,21-tetraoxo-1-phenyl-2-oxa-4,7,13,20-tetraazatricosan-23-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA1221932

PubChem CID: 3232582

Max Phase: Preclinical

Molecular Formula: C60H69BF2N6O9

Molecular Weight: 1067.05

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C(=O)COC(=O)c4c(C)cccc4C)=C(C)C2=C3)cc1

Standard InChI: InChI=1S/C60H69BF2N6O9/c1-40-18-17-19-41(2)57(40)59(74)77-39-54(70)50(66-58(73)51(36-44-20-9-6-10-21-44)67-60(75)78-38-45-22-11-7-12-23-45)24-14-16-35-64-55(71)25-13-8-15-34-65-56(72)33-31-49-42(3)53-37-47-28-32-52(46-26-29-48(76-5)30-27-46)69(47)61(62,63)68(53)43(49)4/h6-7,9-12,17-23,26-30,32,37,50-51H,8,13-16,24-25,31,33-36,38-39H2,1-5H3,(H,64,71)(H,65,72)(H,66,73)(H,67,75)/t50-,51-/m1/s1

Standard InChI Key: XTQNTPXDZSRZDH-IKLFXBHTSA-N

Molfile:

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M  CHG  2  59   1  60  -1
M  END

Associated Targets(Human)

CTSL Tclin Cathepsin L (3852 Activities)

Discover Target: CTSL

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

CTSS Tchem Cathepsin S (3285 Activities)

Discover Target: CTSS

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

CTSK Tchem Cathepsin K (3011 Activities)

Discover Target: CTSK

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

Associated Targets(non-human)

CTSB Cathepsin B (273 Activities)

Discover Target: CTSB

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

Ctsb Cathepsin B (24 Activities)

Discover Target: Ctsb

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

Ctsl Cathepsin L1 (28 Activities)

Discover Target: Ctsl

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: 1067.05	Molecular Weight (Monoisotopic): 1066.5187	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: ┄

2-((5R,8R)-5-benzyl-8-(2-(2,6-dimethylbenzoyloxy)acetyl)-3,6,14,21-tetraoxo-1-phenyl-2-oxa-4,7,13,20-tetraazatricosan-23-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-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