9-fluoro-7-(4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-3,4-dihydro-[1,4]diazepino[6,7,1-hi]indole-2(1H)-carboxamide

ID: ALA3542190

PubChem CID: 118753364

Max Phase: Preclinical

Molecular Formula: C23H17FN6O3

Molecular Weight: 444.43

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cc(F)cc(c32)C1

Standard InChI:  InChI=1S/C23H17FN6O3/c24-13-7-12-10-29(23(25)33)6-5-28-11-15(14(8-13)20(12)28)18-19(22(32)27-21(18)31)16-9-26-17-3-1-2-4-30(16)17/h1-4,7-9,11H,5-6,10H2,(H2,25,33)(H,27,31,32)

Standard InChI Key:  ALGBDYQAAODVQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

  1. Parent:

    ALA3542190

    ---

Associated Targets(non-human)

Plasma (810 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: 444.43Molecular Weight (Monoisotopic): 444.1346AlogP: 1.89#Rotatable Bonds: 2
Polar Surface Area: 114.73Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.82CX Basic pKa: 5.27CX LogP: 0.53CX LogD: 0.53
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.25

References

1. Zamek-Gliszczynski MJ, Abraham TL, Alberts JJ, Kulanthaivel P, Jackson KA, Chow KH, McCann DJ, Hu H, Anderson S, Furr NA, Barbuch RJ, Cassidy KC..  (2013)  Pharmacokinetics, metabolism, and excretion of the glycogen synthase kinase-3 inhibitor LY2090314 in rats, dogs, and humans: a case study in rapid clearance by extensive metabolism with low circulating metabolite exposure.,  41  (4): [PMID:23305709] [10.1124/dmd.112.048488]

Source