Basic Description

Synonyms	compound 16e;ML-300
Specifications & Purity	Moligand™
Grade	Moligand™

Associated Targets(Human)

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

Discover Target: MTNR1A

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Plasma (328 Activities)

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

SARS-CoV-2 (38078 Activities)

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

Names and Identifiers

IUPAC Name	N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
INCHI	InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
InChi Key	OCKMJWOFMCSMEX-UHFFFAOYSA-N
Canonical SMILES	C1CC1C(=O)Nc1ccc(cc1)N(Cc1cscc1)C(=O)Cn1c2ccccc2nn1
Isomeric SMILES	C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4
PubChem CID	46861530

Database links

PubChem CID	46861530
ChEMBL Ligand	CHEMBL2442081
RCSB PDB Ligand	Y6J

Certificates

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References

1. Turlington M, Chun A, Tomar S, Eggler A, Grum-Tokars V, Jacobs J, Daniels JS, Dawson E, Saldanha A, Chase P et al.. (2013) Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.. Bioorg Med Chem Lett, 23 (22): (6172-7). [PMID:24080461]
2. Han SH, Goins CM, Arya T, Shin WJ, Maw J, Hooper A, Sonawane DP, Porter MR, Bannister BE, Crouch RD et al.. (2021) Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL^pro).. J Med Chem, 129 (3): (589-97). [PMID:34347470]

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SKU	Size	Availability	Price	Qty
M611944-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,300.90
M611944-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

ML300 , CAS No.M611944