N-(2-chlorophenyl)-4-(4-methoxybenzamido)-N-(pyrimidin-4-yl)benzamide

ID: ALA3752492

Chembl Id: CHEMBL3752492

PubChem CID: 105539834

Max Phase: Preclinical

Molecular Formula: C25H19ClN4O3

Molecular Weight: 458.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1

Standard InChI:  InChI=1S/C25H19ClN4O3/c1-33-20-12-8-17(9-13-20)24(31)29-19-10-6-18(7-11-19)25(32)30(23-14-15-27-16-28-23)22-5-3-2-4-21(22)26/h2-16H,1H3,(H,29,31)

Standard InChI Key:  XGSDYBUNVFYCTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752492

   N-{4-[(2-Chlorophenyl)(Pyrimidin-4-Yl)carbamoyl]phenyl}-4-Methoxybenzamide

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: 458.91

Molecular Weight (Monoisotopic): 458.1146

AlogP: 5.37

#Rotatable Bonds: 6

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.91

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.45

References

1. Haikarainen T, Waaler J, Ignatev A, Nkizinkiko Y, Venkannagari H, Obaji E, Krauss S, Lehtiö L..  (2016)  Development and structural analysis of adenosine site binding tankyrase inhibitors.,  26  (2): [PMID:26706174] [10.1016/j.bmcl.2015.12.018]

Source

Source(1):

• Scientific Literature