(S)-N-(5-((2,4-Dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)-2-fluoropyridin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

ID: ALA4082728

PubChem CID: 137646713

Max Phase: Preclinical

Molecular Formula: C25H23FN6O3

Molecular Weight: 474.50

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1

Standard InChI:  InChI=1S/C25H23FN6O3/c26-22-20(29-23(33)18-7-10-31(15-18)13-16-5-8-27-9-6-16)11-17(12-28-22)14-32-21-4-2-1-3-19(21)24(34)30-25(32)35/h1-6,8-9,11-12,18H,7,10,13-15H2,(H,29,33)(H,30,34,35)/t18-/m0/s1

Standard InChI Key:  CHRQYHKDXOIBPC-SFHVURJKSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4082728

    ---

Associated Targets(Human)

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 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: 474.50Molecular Weight (Monoisotopic): 474.1816AlogP: 2.13#Rotatable Bonds: 6
Polar Surface Area: 112.98Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.62CX Basic pKa: 8.08CX LogP: 1.45CX LogD: 0.82
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.41Np Likeness Score: -1.61

References

1. Zhao H, Ji M, Cui G, Zhou J, Lai F, Chen X, Xu B..  (2017)  Discovery of novel quinazoline-2,4(1H,3H)-dione derivatives as potent PARP-2 selective inhibitors.,  25  (15): [PMID:28622906] [10.1016/j.bmc.2017.05.052]

Source