Methyl ((1S,2R)-2-((S)-1-(1-((1-(4-((1-Acryloylazetidin-3-yl)sulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)-2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl)cyclopentyl)carbamate

ID: ALA4553102

PubChem CID: 148708392

Max Phase: Preclinical

Molecular Formula: C39H52FN5O5S

Molecular Weight: 721.94

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1

Standard InChI: InChI=1S/C39H52FN5O5S/c1-3-37(46)45-25-34(26-45)51(48,49)33-13-11-32(12-14-33)44-23-28(24-44)22-42-19-15-29(16-20-42)39(27-43-17-6-18-43,30-7-4-8-31(40)21-30)35-9-5-10-36(35)41-38(47)50-2/h3-4,7-8,11-14,21,28-29,34-36H,1,5-6,9-10,15-20,22-27H2,2H3,(H,41,47)/t35-,36-,39-/m0/s1

Standard InChI Key: NWSQYPVQEHIJSZ-YFTHYISFSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MEN1 Tchem Menin (447 Activities)

Discover Target: MEN1

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

MV4-11 (7307 Activities)

Explore this target

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

MOLM-13 (2241 Activities)

Explore this target

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

HL-60 (67320 Activities)

Explore this target

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: 721.94	Molecular Weight (Monoisotopic): 721.3673	AlogP: 4.31	#Rotatable Bonds: 12
Polar Surface Area: 102.50	Molecular Species: BASE	HBA: 8	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 8.94	CX LogP: 3.96	CX LogD: 1.95
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.32	Np Likeness Score: -1.09

References

1. Xu S, Aguilar A, Huang L, Xu T, Zheng K, McEachern D, Przybranowski S, Foster C, Zawacki K, Liu Z, Chinnaswamy K, Stuckey J, Wang S.. (2020) Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction with Strong In Vivo Antitumor Activity., 63 (9): [PMID:32338903] [10.1021/acs.jmedchem.0c00547]

Methyl ((1S,2R)-2-((S)-1-(1-((1-(4-((1-Acryloylazetidin-3-yl)sulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)-2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl)cyclopentyl)carbamate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source