ID: ALA5266181

Max Phase: Preclinical

Molecular Formula: C24H29N9O

Molecular Weight: 459.56

Associated Items:

Representations

Canonical SMILES:  CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cnn(C)c5)ccc4n3)cn2)CC1

Standard InChI:  InChI=1S/C24H29N9O/c1-24(8-9-24)34-22-21-20(5-4-19(28-21)16-12-25-32(3)14-16)29-23(30-22)27-17-13-26-33(15-17)18-6-10-31(2)11-7-18/h4-5,12-15,18H,6-11H2,1-3H3,(H,27,29,30)

Standard InChI Key:  WGMWEVJCHUDPID-UHFFFAOYSA-N

Associated Targets(Human)

IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 459.56Molecular Weight (Monoisotopic): 459.2495AlogP: 3.56#Rotatable Bonds: 6
Polar Surface Area: 98.81Molecular Species: BASEHBA: 10HBD: 1
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.07CX Basic pKa: 8.87CX LogP: 2.52CX LogD: 1.30
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.47Np Likeness Score: -1.19

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