2-[2-methoxy-4-[4-(1-methyl-4-piperidyl)piperazine-1-carbonyl]anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

ID: ALA4647792

PubChem CID: 156021292

Max Phase: Preclinical

Molecular Formula: C31H38N8O3

Molecular Weight: 570.70

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C31H38N8O3/c1-35-13-11-22(12-14-35)38-15-17-39(18-16-38)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)

Standard InChI Key:  GBGQVKUZCXSIOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4647792

    ---

Associated Targets(Human)

DCLK1 Tchem Serine/threonine-protein kinase DCLK1 (1025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK7 Tchem Mitogen-activated protein kinase 7 (929 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 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: 570.70Molecular Weight (Monoisotopic): 570.3067AlogP: 3.44#Rotatable Bonds: 5
Polar Surface Area: 97.38Molecular Species: BASEHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.18CX Basic pKa: 8.81CX LogP: 2.42CX LogD: 0.99
Aromatic Rings: 3Heavy Atoms: 42QED Weighted: 0.49Np Likeness Score: -1.18

References

1. Ferguson FM, Liu Y, Harshbarger W, Huang L, Wang J, Deng X, Capuzzi SJ, Muratov EN, Tropsha A, Muthuswamy S, Westover KD, Gray NS..  (2020)  Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold.,  63  (14): [PMID:32530623] [10.1021/acs.jmedchem.0c00596]

Source