ID: ALA4109686

Max Phase: Preclinical

Molecular Formula: C25H26FN9O2

Molecular Weight: 503.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)cnc1N1CC[C@@H](F)C1

Standard InChI:  InChI=1S/C25H26FN9O2/c26-19-4-6-35(15-19)24-17(12-27)11-18(13-30-24)21-3-5-28-25(32-21)31-20-1-2-22(29-14-20)33-23(36)16-34-7-9-37-10-8-34/h1-3,5,11,13-14,19H,4,6-10,15-16H2,(H,28,31,32)(H,29,33,36)/t19-/m1/s1

Standard InChI Key:  PMLYJXUBGAYNLT-LJQANCHMSA-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: 503.54

Molecular Weight (Monoisotopic): 503.2193

AlogP: 2.37

#Rotatable Bonds: 7

Polar Surface Area: 132.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.64

CX Basic pKa: 4.87

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -2.23

References

1.  (2016)  Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, 

Source

Source(1):

• BindingDB Database