((S)-1-(((S)-3-(1H-indol-3-yl)-1-(((S)-5-methyl-1-(naphthalen-1-ylamino)-1,2-dioxohexan-3-yl)amino)-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamic acid benzyl ester

ID: ALA4743273

PubChem CID: 162647340

Max Phase: Preclinical

Molecular Formula: C42H47N5O6

Molecular Weight: 717.87

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2ccccc12

Standard InChI: InChI=1S/C42H47N5O6/c1-26(2)21-35(38(48)41(51)44-34-20-12-16-29-15-8-9-17-31(29)34)45-40(50)37(23-30-24-43-33-19-11-10-18-32(30)33)46-39(49)36(22-27(3)4)47-42(52)53-25-28-13-6-5-7-14-28/h5-20,24,26-27,35-37,43H,21-23,25H2,1-4H3,(H,44,51)(H,45,50)(H,46,49)(H,47,52)/t35-,36-,37-/m0/s1

Standard InChI Key: MKQGSJVZUQXJTG-FSEITFBQSA-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: 717.87	Molecular Weight (Monoisotopic): 717.3526	AlogP: 6.43	#Rotatable Bonds: 16
Polar Surface Area: 158.49	Molecular Species: NEUTRAL	HBA: 6	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.18	CX Basic pKa: ┄	CX LogP: 7.49	CX LogD: 7.49
Aromatic Rings: 5	Heavy Atoms: 53	QED Weighted: 0.07	Np Likeness Score: -0.37

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]

((S)-1-(((S)-3-(1H-indol-3-yl)-1-(((S)-5-methyl-1-(naphthalen-1-ylamino)-1,2-dioxohexan-3-yl)amino)-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamic acid benzyl ester

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source