1-(2-(4-(2-Cyclopentylacetyl)piperazin-1-yl)ethyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)-piperidin-1-yl)methyl)-1H-indole-2-carbonitrile

ID: ALA4207176

PubChem CID: 117636634

Max Phase: Preclinical

Molecular Formula: C37H45F3N8OS

Molecular Weight: 706.88

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CC2CCCC2)CC1

Standard InChI:  InChI=1S/C37H45F3N8OS/c1-25-27(23-46-10-8-28(9-11-46)44-35-32-20-30(21-37(38,39)40)50-36(32)43-24-42-35)6-7-33-31(25)19-29(22-41)48(33)17-14-45-12-15-47(16-13-45)34(49)18-26-4-2-3-5-26/h6-7,19-20,24,26,28H,2-5,8-18,21,23H2,1H3,(H,42,43,44)

Standard InChI Key:  ZYKLVZAGTIVWNB-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

MEN1 Tchem Menin (447 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Men1 Menin (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 706.88Molecular Weight (Monoisotopic): 706.3389AlogP: 6.73#Rotatable Bonds: 10
Polar Surface Area: 93.32Molecular Species: BASEHBA: 9HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 8.76CX LogP: 5.95CX LogD: 4.46
Aromatic Rings: 4Heavy Atoms: 50QED Weighted: 0.20Np Likeness Score: -1.60

References

1. Borkin D, Klossowski S, Pollock J, Miao H, Linhares BM, Kempinska K, Jin Z, Purohit T, Wen B, He M, Sun D, Cierpicki T, Grembecka J..  (2018)  Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.,  61  (11): [PMID:29738674] [10.1021/acs.jmedchem.8b00071]

Source