N-benzyl-4-((1-(2-cyanobenzyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)cyclohexanecarboxamide

ID: ALA1257011

Chembl Id: CHEMBL1257011

Max Phase: Preclinical

Molecular Formula: C31H30N4O3

Molecular Weight: 506.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C31H30N4O3/c32-18-25-10-4-5-11-26(25)21-34-28-13-7-6-12-27(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-22-8-2-1-3-9-22/h1-13,23-24H,14-17,19-21H2,(H,33,36)

Standard InChI Key:  JJKQCRYLVDYGDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1257011

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.61

Molecular Weight (Monoisotopic): 506.2318

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 96.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.48

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.,  5  (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

Source(1):

• Scientific Literature