ID: ALA4790193

Max Phase: Preclinical

Molecular Formula: C28H27N7O3

Molecular Weight: 509.57

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1

Standard InChI:  InChI=1S/C28H27N7O3/c1-35(2)17-5-10-26(36)30-22-7-3-6-19(18-22)27(37)31-20-11-13-21(14-12-20)32-28(38)25-9-4-8-23(33-25)24-15-16-29-34-24/h3-16,18H,17H2,1-2H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)/b10-5+

Standard InChI Key:  OBHILHVVZQGWIU-BJMVGYQFSA-N

Associated Targets(Human)

Interleukin-1 receptor-associated kinase 4 5917 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Interleukin-1 receptor-associated kinase 1 1749 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

TMD8 415 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

OCI-Ly3 192 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

OCI-Ly7 35 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

OCI-LY19 76 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ramos 1218 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

RPMI-8226 44974 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 509.57Molecular Weight (Monoisotopic): 509.2175AlogP: 4.03#Rotatable Bonds: 9
Polar Surface Area: 132.11Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.40CX Basic pKa: 8.71CX LogP: 3.03CX LogD: 1.97
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.25Np Likeness Score: -1.36

References

1. Hatcher JM,Yang G,Wang L,Ficarro SB,Buhrlage S,Wu H,Marto JA,Treon SP,Gray NS.  (2020)  Discovery of a Selective, Covalent IRAK1 Inhibitor with Antiproliferative Activity in MYD88 Mutated B-Cell Lymphoma.,  11  (11): [PMID:33214835] [10.1021/acsmedchemlett.0c00378]

Source