1-[4-[4-[(6-methyl-4-tetrahydropyran-4-yloxy-pyrido[3,2-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-1-piperidyl]ethanone

ID: ALA5272567

Chembl Id: CHEMBL5272567

Max Phase: Preclinical

Molecular Formula: C23H29N7O3

Molecular Weight: 451.53

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(C)ccc4n3)cn2)CC1

Standard InChI:  InChI=1S/C23H29N7O3/c1-15-3-4-20-21(25-15)22(33-19-7-11-32-12-8-19)28-23(27-20)26-17-13-24-30(14-17)18-5-9-29(10-6-18)16(2)31/h3-4,13-14,18-19H,5-12H2,1-2H3,(H,26,27,28)

Standard InChI Key:  VMYCKCWYEIGQOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272567

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.53

Molecular Weight (Monoisotopic): 451.2332

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 107.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.09

CX Basic pKa: 1.87

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.31

References

1. Degorce SL, Aagaard A, Anjum R, Cumming IA, Diène CR, Fallan C, Johnson T, Leuchowius KJ, Orton AL, Pearson S, Robb GR, Rosen A, Scarfe GB, Scott JS, Smith JM, Steward OR, Terstiege I, Tucker MJ, Turner P, Wilkinson SD, Wrigley GL, Xue Y..  (2020)  Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.,  28  (23.0): [PMID:33091850] [10.1016/j.bmc.2020.115815]

Source

Source(1):

• Scientific Literature