Methyl 2-(6-(3-(2-(1H-Indol-3-yl)ethyl)thioureido)-3-((4-methylpiperazin-1-yl)methyl)-1H-indol-1-yl)acetate

ID: ALA4164855

Chembl Id: CHEMBL4164855

PubChem CID: 145959063

Max Phase: Preclinical

Molecular Formula: C28H34N6O2S

Molecular Weight: 518.69

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21

Standard InChI:  InChI=1S/C28H34N6O2S/c1-32-11-13-33(14-12-32)17-21-18-34(19-27(35)36-2)26-15-22(7-8-24(21)26)31-28(37)29-10-9-20-16-30-25-6-4-3-5-23(20)25/h3-8,15-16,18,30H,9-14,17,19H2,1-2H3,(H2,29,31,37)

Standard InChI Key:  BHDWOYPWRVTSPF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4164855

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Associated Targets(Human)

BCL6 Tchem B-cell lymphoma 6 protein (838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-Ly1 (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-Ly7 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SUD4 (402 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SU-DHL-6 (338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KARPAS-422 (454 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Toledo (130 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: 518.69Molecular Weight (Monoisotopic): 518.2464AlogP: 3.57#Rotatable Bonds: 8
Polar Surface Area: 77.56Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.48CX Basic pKa: 8.09CX LogP: 3.84CX LogD: 3.07
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.24Np Likeness Score: -1.56

References

1. Cheng H, Linhares BM, Yu W, Cardenas MG, Ai Y, Jiang W, Winkler A, Cohen S, Melnick A, MacKerell A, Cierpicki T, Xue F..  (2018)  Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.,  61  (17): [PMID:29969259] [10.1021/acs.jmedchem.8b00040]

Source