2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-7-methoxy-8-(3-(pyrrolidin-1-yl)propoxy)-3H-benzo[e][1,4]diazepin-5-amine

ID: ALA4454542

Chembl Id: CHEMBL4454542

PubChem CID: 137333995

Max Phase: Preclinical

Molecular Formula: C31H49N5O2

Molecular Weight: 523.77

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)

Standard InChI Key:  CEYUGMZUIYBLTQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4454542

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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
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 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

Calculated Properties

Molecular Weight: 523.77Molecular Weight (Monoisotopic): 523.3886AlogP: 5.44#Rotatable Bonds: 9
Polar Surface Area: 61.69Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.55CX LogP: 4.47CX LogD: 0.45
Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.44Np Likeness Score: -0.80

References

1. Milite C, Feoli A, Horton JR, Rescigno D, Cipriano A, Pisapia V, Viviano M, Pepe G, Amendola G, Novellino E, Cosconati S, Cheng X, Castellano S, Sbardella G..  (2019)  Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.,  62  (5): [PMID:30753076] [10.1021/acs.jmedchem.8b02008]

Source