(2S)-N-((2S)-3-(decahydronaphthalen-1-yl)-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-(2-(4-((Z)-5-(1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene)pentyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide

ID: ALA4531286

PubChem CID: 155546262

Max Phase: Preclinical

Molecular Formula: C55H76BF2N9O7

Molecular Weight: 1024.08

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=CC(C)=N/C1=C(/CCCCc1cn(CCOc2ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN3CCOCC3)C(=O)N[C@@H](CC3CCCC4CCCCC43)C(=O)[C@@]3(C)CO3)cc2)nn1)c1c(C)cc(C)n1B(F)F

Standard InChI: InChI=1S/C55H76BF2N9O7/c1-35-28-37(3)59-50(35)46(51-36(2)29-38(4)67(51)56(57)58)17-10-8-15-43-32-66(64-63-43)24-27-73-44-20-18-40(19-21-44)30-48(62-53(70)39(5)60-49(68)33-65-22-25-72-26-23-65)54(71)61-47(52(69)55(6)34-74-55)31-42-14-11-13-41-12-7-9-16-45(41)42/h18-21,28-29,32,39,41-42,45,47-48H,7-17,22-27,30-31,33-34H2,1-6H3,(H,60,68)(H,61,71)(H,62,70)/b50-46-/t39-,41?,42?,45?,47-,48-,55+/m0/s1

Standard InChI Key: PGIZLDUBBCLZPZ-GIIYGREOSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1024.08	Molecular Weight (Monoisotopic): 1023.5929	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: ┄

References

1. Xin BT, Huber EM, de Bruin G, Heinemeyer W, Maurits E, Espinal C, Du Y, Janssens M, Weyburne ES, Kisselev AF, Florea BI, Driessen C, van der Marel GA, Groll M, Overkleeft HS.. (2019) Structure-Based Design of Inhibitors Selective for Human Proteasome β2c or β2i Subunits., 62 (3): [PMID:30657666] [10.1021/acs.jmedchem.8b01884]

(2S)-N-((2S)-3-(decahydronaphthalen-1-yl)-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-(2-(4-((Z)-5-(1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene)pentyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source