N-benzyl-4-((1-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamide

ID: ALA1256144

Chembl Id: CHEMBL1256144

PubChem CID: 15995771

Max Phase: Preclinical

Molecular Formula: C33H33N5O4

Molecular Weight: 563.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc2nc(Cn3c(=O)n(CC4CCC(C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12

Standard InChI:  InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)

Standard InChI Key:  OYXCGADJIIHPMV-UHFFFAOYSA-N

Associated Targets(Human)

AXIN2 Tchem Axin-2 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AXIN1 Tbio Axin-1 (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Danio rerio (3092 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: 563.66Molecular Weight (Monoisotopic): 563.2533AlogP: 3.65#Rotatable Bonds: 7
Polar Surface Area: 107.47Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 1.71CX LogP: 3.73CX LogD: 3.73
Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.33Np Likeness Score: -1.68

References

1. Chen B, Dodge ME, Tang W, Lu J, Ma Z, Fan CW, Wei S, Hao W, Kilgore J, Williams NS, Roth MG, Amatruda JF, Chen C, Lum L..  (2009)  Small molecule-mediated disruption of Wnt-dependent signaling in tissue regeneration and cancer.,  (2): [PMID:19125156] [10.1038/nchembio.137]
2. Ferri M, Liscio P, Carotti A, Asciutti S, Sardella R, Macchiarulo A, Camaioni E..  (2017)  Targeting Wnt-driven cancers: Discovery of novel tankyrase inhibitors.,  142  [PMID:29107427] [10.1016/j.ejmech.2017.09.030]

Source