N-((S)-1-((S)-1-((S)-1-(4-(aminomethyl)phenyl)-4-(methylsulfonyl)but-3-en-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-(bi(cyclohexan)-4-yl)-1-oxopropan-2-yl)-2-methylthiazole-5-carboxamide

ID: ALA4581629

PubChem CID: 155561372

Max Phase: Preclinical

Molecular Formula: C38H57N5O5S2

Molecular Weight: 728.04

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncc(C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1

Standard InChI: InChI=1S/C38H57N5O5S2/c1-25(2)20-33(36(44)41-32(18-19-50(4,47)48)21-27-10-12-29(23-39)13-11-27)42-37(45)34(43-38(46)35-24-40-26(3)49-35)22-28-14-16-31(17-15-28)30-8-6-5-7-9-30/h10-13,18-19,24-25,28,30-34H,5-9,14-17,20-23,39H2,1-4H3,(H,41,44)(H,42,45)(H,43,46)/b19-18+/t28?,31?,32-,33+,34+/m1/s1

Standard InChI Key: AHUDQFXYXAGUTH-PHLFQAOUSA-N

Molfile:

 
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M  END

Associated Targets(Human)

PSMB10 Tchem Proteasome subunit beta type-10 (258 Activities)

Discover Target: PSMB10

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

PSMB2 Tclin Proteasome Macropain subunit (1025 Activities)

Discover Target: PSMB2

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: 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: 728.04	Molecular Weight (Monoisotopic): 727.3801	AlogP: 5.60	#Rotatable Bonds: 16
Polar Surface Area: 160.35	Molecular Species: BASE	HBA: 8	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.09	CX Basic pKa: 9.29	CX LogP: 4.41	CX LogD: 2.55
Aromatic Rings: 2	Heavy Atoms: 50	QED Weighted: 0.18	Np Likeness Score: -0.11

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]

N-((S)-1-((S)-1-((S)-1-(4-(aminomethyl)phenyl)-4-(methylsulfonyl)but-3-en-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-(bi(cyclohexan)-4-yl)-1-oxopropan-2-yl)-2-methylthiazole-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source