(R)-7-ethyl-2-(2-(4-fluorophenyl)-1H-imidazol-1-yl)-5-methyl-8-(1-methyl-1H-pyrazol-3-yl)-7,8-dihydropteridin-6(5H)-one

ID: ALA2402081

Chembl Id: CHEMBL2402081

PubChem CID: 53261846

Max Phase: Preclinical

Molecular Formula: C22H21FN8O

Molecular Weight: 432.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1

Standard InChI:  InChI=1S/C22H21FN8O/c1-4-16-21(32)29(3)17-13-25-22(26-20(17)31(16)18-9-11-28(2)27-18)30-12-10-24-19(30)14-5-7-15(23)8-6-14/h5-13,16H,4H2,1-3H3/t16-/m1/s1

Standard InChI Key:  JMVCDNFYMJCUDW-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA2402081

   (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-3-yl)-7H-pteridin-6-one

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: 432.46

Molecular Weight (Monoisotopic): 432.1822

AlogP: 3.10

#Rotatable Bonds: 4

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.08

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.42

References

1. Bowers S, Truong AP, Ye M, Aubele DL, Sealy JM, Neitz RJ, Hom RK, Chan W, Dappen MS, Galemmo RA, Konradi AW, Sham HL, Zhu YL, Beroza P, Tonn G, Zhang H, Hoffman J, Motter R, Fauss D, Tanaka P, Bova MP, Ren Z, Tam D, Ruslim L, Baker J, Pandya D, Diep L, Fitzgerald K, Artis DR, Anderson JP, Bergeron M..  (2013)  Design and synthesis of highly selective, orally active Polo-like kinase-2 (Plk-2) inhibitors.,  23  (9): [PMID:23522834] [10.1016/j.bmcl.2013.02.065]

Source

Source(1):

• Scientific Literature