ID: ALA5082544

Max Phase: Preclinical

Molecular Formula: C24H37FN4O3S

Molecular Weight: 480.65

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

KMS-11 183 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase SETD2 119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 480.65Molecular Weight (Monoisotopic): 480.2570AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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