N-(trans-3-(5-(5-Ethoxypyridin-2-yl)-4-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl)cyclobutyl)-2,3-dimethylquinoxaline-5-carboxamide

ID: ALA5093410

PubChem CID: 166636184

Max Phase: Preclinical

Molecular Formula: C30H28FN7O2

Molecular Weight: 537.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nc(C)c(C)nc45)C3)n2-c2ccccc2F)nc1

Standard InChI:  InChI=1S/C30H28FN7O2/c1-4-40-21-12-13-25(32-16-21)29-37-36-28(38(29)26-11-6-5-9-23(26)31)19-14-20(15-19)35-30(39)22-8-7-10-24-27(22)34-18(3)17(2)33-24/h5-13,16,19-20H,4,14-15H2,1-3H3,(H,35,39)/t19-,20-

Standard InChI Key:  WKQVRVDAGFYXDR-MXVIHJGJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093410

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.60

Molecular Weight (Monoisotopic): 537.2289

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 107.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.57

References

1. Leenders RGG, Brinch SA, Sowa ST, Amundsen-Isaksen E, Galera-Prat A, Murthy S, Aertssen S, Smits JN, Nieczypor P, Damen E, Wegert A, Nazaré M, Lehtiö L, Waaler J, Krauss S..  (2021)  Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II.,  64  (24.0): [PMID:34878777] [10.1021/acs.jmedchem.1c01264]

Source

Source(1):

• Scientific Literature