N-((S)-1-(((S)-3-(4-methoxyphenyl)-1-(((S)-5-methyl-1,2-dioxo-1-(phenylamino)hexan-3-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-5-(4-acetylphenyl)furan-2-carboxamide

ID: ALA4743123

PubChem CID: 162645241

Max Phase: Preclinical

Molecular Formula: C39H42N4O8

Molecular Weight: 694.79

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1

Standard InChI: InChI=1S/C39H42N4O8/c1-23(2)21-31(35(45)39(49)41-29-9-7-6-8-10-29)42-37(47)32(22-26-11-17-30(50-5)18-12-26)43-36(46)24(3)40-38(48)34-20-19-33(51-34)28-15-13-27(14-16-28)25(4)44/h6-20,23-24,31-32H,21-22H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)/t24-,31-,32-/m0/s1

Standard InChI Key: OUDNYENFOJLICZ-WGFGNGDISA-N

Molfile:

 
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M  END

Associated Targets(Human)

PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)

Discover Target: PSMB8

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

RPMI-8226 (44974 Activities)

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

THP-1 (11052 Activities)

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

Ramos (1218 Activities)

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

SW480 (6023 Activities)

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

HeLa (62764 Activities)

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

MGC-803 (6426 Activities)

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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: 694.79	Molecular Weight (Monoisotopic): 694.3003	AlogP: 4.74	#Rotatable Bonds: 16
Polar Surface Area: 172.91	Molecular Species: NEUTRAL	HBA: 8	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.39	CX Basic pKa: ┄	CX LogP: 4.68	CX LogD: 4.68
Aromatic Rings: 4	Heavy Atoms: 51	QED Weighted: 0.10	Np Likeness Score: -0.64

References

1. Wang J,Liang B,Chen Y,Fuk-Woo Chan J,Yuan S,Ye H,Nie L,Zhou J,Wu Y,Wu M,Huang LS,An J,Warshel A,Yuen KY,Ciechanover A,Huang Z,Xu Y. (2021) A new class of α-ketoamide derivatives with potent anticancer and anti-SARS-CoV-2 activities., 215 [PMID:33639344] [10.1016/j.ejmech.2021.113267]

N-((S)-1-(((S)-3-(4-methoxyphenyl)-1-(((S)-5-methyl-1,2-dioxo-1-(phenylamino)hexan-3-yl)amino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-5-(4-acetylphenyl)furan-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source