ID: ALA1256144

Max Phase: Preclinical

Molecular Formula: C33H33N5O4

Molecular Weight: 563.66

Molecule Type: Small molecule

Representations

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

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

Properties

Molecular Weight: 563.66

Molecular Weight (Monoisotopic): 563.2533

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 107.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.71

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.33

Np 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.,  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