4-(6-((6-Ethynylpyrimidin-4-yl)Ethynyl)-1H-Benzo[d]Imidazol-1-yl)Pyrimidin-2-Amine

ID: ALA5194484

Chembl Id: CHEMBL5194484

PubChem CID: 168288867

Max Phase: Preclinical

Molecular Formula: C19H11N7

Molecular Weight: 337.35

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1cc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)ncn1

Standard InChI:  InChI=1S/C19H11N7/c1-2-14-10-15(23-11-22-14)5-3-13-4-6-16-17(9-13)26(12-24-16)18-7-8-21-19(20)25-18/h1,4,6-12H,(H2,20,21,25)

Standard InChI Key:  WGHZNZTZTWDXHT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5194484

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Associated Targets(Human)

MAP3K14 Tchem Mitogen-activated protein kinase kinase kinase 14 (1412 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: 337.35Molecular Weight (Monoisotopic): 337.1076AlogP: 1.57#Rotatable Bonds: 1
Polar Surface Area: 95.40Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 5.97CX LogP: 2.78CX LogD: 2.77
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.53Np Likeness Score: -1.08

References

1. Al-Khawaldeh I, Al Yasiri MJ, Aldred GG, Basmadjian C, Bordoni C, Harnor SJ, Heptinstall AB, Hobson SJ, Jennings CE, Khalifa S, Lebraud H, Martin MP, Miller DC, Shrives HJ, de Souza JV, Stewart HL, Temple M, Thomas HD, Totobenazara J, Tucker JA, Tudhope SJ, Wang LZ, Bronowska AK, Cano C, Endicott JA, Golding BT, Hardcastle IR, Hickson I, Wedge SR, Willmore E, Noble MEM, Waring MJ..  (2021)  An Alkynylpyrimidine-Based Covalent Inhibitor That Targets a Unique Cysteine in NF-κB-Inducing Kinase.,  64  (14.0): [PMID:34212719] [10.1021/acs.jmedchem.0c01249]

Source