N-[(2S)-1-{4-[(2S)-2-[2-(2-methylphenyl)acetamido]-6-(prop-2-enamido)hexanoyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide

ID: ALA5287363

Max Phase: Preclinical

Molecular Formula: C42H47N5O5

Molecular Weight: 701.87

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1

Standard InChI: InChI=1S/C42H47N5O5/c1-3-38(48)43-23-12-11-22-36(44-39(49)29-33-18-8-7-14-30(33)2)41(51)46-24-26-47(27-25-46)42(52)37(28-31-15-5-4-6-16-31)45-40(50)35-21-13-19-32-17-9-10-20-34(32)35/h3-10,13-21,36-37H,1,11-12,22-29H2,2H3,(H,43,48)(H,44,49)(H,45,50)/t36-,37-/m0/s1

Standard InChI Key: XWXUPJBQAPNAKJ-BCRBLDSWSA-N

Molfile:

 
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M  END

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

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 701.87	Molecular Weight (Monoisotopic): 701.3577	AlogP: 4.36	#Rotatable Bonds: 15
Polar Surface Area: 127.92	Molecular Species: NEUTRAL	HBA: 5	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.77	CX Basic pKa: ┄	CX LogP: 4.71	CX LogD: 4.71
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.13	Np Likeness Score: -0.61

References

1. Cundy NJ, Arciszewski J, Gates EWJ, Acton SL, Passley KD, Awoonor-Williams E, Boyd EK, Xu N, Pierson É, Fernandez-Ansieta C, Albert MR, McNeil NMR, Adhikary G, Eckert RL, Keillor JW.. (2023) Novel irreversible peptidic inhibitors of transglutaminase 2., 14 (2.0): [PMID:36846375] [10.1039/d2md00417h]

N-[(2S)-1-{4-[(2S)-2-[2-(2-methylphenyl)acetamido]-6-(prop-2-enamido)hexanoyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source