ID: ALA3885486

Max Phase: Preclinical

Molecular Formula: C14H14N4O

Molecular Weight: 254.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C(=O)Nc2nc(Nc3ccccc3)ncc21

Standard InChI:  InChI=1S/C14H14N4O/c1-14(2)10-8-15-13(18-11(10)17-12(14)19)16-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,15,16,17,18,19)

Standard InChI Key:  PZRUBYAEITWWDH-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: 254.29

Molecular Weight (Monoisotopic): 254.1168

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.58

CX Basic pKa: 1.87

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.69

References

1. Katz JD, Haidle A, Childers KK, Zabierek AA, Jewell JP, Hou Y, Altman MD, Szewczak A, Chen D, Harsch A, Hayashi M, Warren L, Hutton M, Nuthall H, Su HP, Munshi S, Stanton MG, Davies IW, Munoz B, Northrup A..  (2017)  Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.,  27  (1): [PMID:27816515] [10.1016/j.bmcl.2016.08.068]

Source

Source(1):

• Scientific Literature