2-(4-(pyridin-4-ylmethyl)piperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

ID: ALA3593715

PubChem CID: 135567045

Max Phase: Preclinical

Molecular Formula: C18H23N5O

Molecular Weight: 325.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2

Standard InChI:  InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)

Standard InChI Key:  NZSKSXWSNJEOQY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    3.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7897    3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0689    6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537    7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471    8.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    6.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  4  1  0
  5  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  1  0
  1 12  2  0
 11 13  1  0
 11 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3593715

    ---

Associated Targets(Human)

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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
TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS2 Tchem Tankyrase-2 (1531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP4 Tchem Poly [ADP-ribose] polymerase 4 (71 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP15 Tchem Poly [ADP-ribose] polymerase 15 (178 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP10 Tchem Poly [ADP-ribose] polymerase 10 (418 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: 325.42Molecular Weight (Monoisotopic): 325.1903AlogP: 1.37#Rotatable Bonds: 3
Polar Surface Area: 65.12Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.03CX Basic pKa: 6.76CX LogP: 0.97CX LogD: 1.03
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.92Np Likeness Score: -1.63

References

1. Nkizinkiko Y, Suneel Kumar BV, Jeankumar VU, Haikarainen T, Koivunen J, Madhuri C, Yogeeswari P, Venkannagari H, Obaji E, Pihlajaniemi T, Sriram D, Lehtiö L..  (2015)  Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics.,  23  (15): [PMID:26183543] [10.1016/j.bmc.2015.06.063]

Source