3,6,6-Trimethyl-4-oxo-N-(1-oxo-4-phenyl-1-(phenylamino)-butan-2-yl)-4,5,6,7-tetrahydro-1H-indole-2-carboxamid

ID: ALA5271600

Chembl Id: CHEMBL5271600

Max Phase: Preclinical

Molecular Formula: C28H31N3O3

Molecular Weight: 457.57

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NC(CCc2ccccc2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2

Standard InChI:  InChI=1S/C28H31N3O3/c1-18-24-22(16-28(2,3)17-23(24)32)30-25(18)27(34)31-21(15-14-19-10-6-4-7-11-19)26(33)29-20-12-8-5-9-13-20/h4-13,21,30H,14-17H2,1-3H3,(H,29,33)(H,31,34)

Standard InChI Key:  HUKGNDYXOZXNIF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5271600

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Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 457.57Molecular Weight (Monoisotopic): 457.2365AlogP: 4.85#Rotatable Bonds: 7
Polar Surface Area: 91.06Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.05CX Basic pKa: CX LogP: 4.80CX LogD: 4.80
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.47Np Likeness Score: -0.67

References

1. Nishigaya Y, Takase S, Sumiya T, Kikuzato K, Sato T, Niwa H, Sato S, Nakata A, Sonoda T, Hashimoto N, Namie R, Honma T, Umehara T, Shirouzu M, Koyama H, Yoshida M, Ito A, Shirai F..  (2023)  Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.,  66  (6): [PMID:36882960] [10.1021/acs.jmedchem.2c02059]

Source