4-fluoro-7-methyl-N-((1R,3S)-3-((R)-3-(N-methylmethylsulfonamido)pyrrolidin-1-yl)cyclohexyl)-1H-indole-2-carboxamide

ID: ALA5082544

PubChem CID: 166628442

Max Phase: Preclinical

Molecular Formula: C24H37FN4O3S

Molecular Weight: 480.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC.Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12

Standard InChI:  InChI=1S/C22H31FN4O3S.C2H6/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30;1-2/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28);1-2H3/t15-,16+,17-;/m1./s1

Standard InChI Key:  ZEEYGXFWNFDSKG-UNLWNTODSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA5082544

   ---

Molecule Features

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: 480.65

Molecular Weight (Monoisotopic): 480.2570

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#RO5 Violations (Lipinski): ┄

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References

1. Lampe JW, Alford JS, Boriak-Sjodin PA, Brach D, Cosmopoulos K, Duncan KW, Eckley ST, Foley MA, Harvey DM, Motwani V, Munchhof MJ, Raimondi A, Riera TV, Tang C, Thomenius MJ, Totman J, Farrow NA..  (2021)  Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.,  12  (10.0): [PMID:34671445] [10.1021/acsmedchemlett.1c00272]

Source

Source(1):

• Scientific Literature