ID: ALA5276374

Max Phase: Preclinical

Molecular Formula: C24H31N5O4

Molecular Weight: 453.54

Associated Items:

Representations

Canonical SMILES:  C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1

Standard InChI:  InChI=1S/C24H31N5O4/c1-5-20(30)28-10-7-15(8-11-28)17-6-9-26-24-21(23(25)31)22(27-29(17)24)16-12-18(32-3)14(2)19(13-16)33-4/h5,12-13,15,17,26H,1,6-11H2,2-4H3,(H2,25,31)/t17-/m0/s1

Standard InChI Key:  ZFDGMDVYMNWICG-KRWDZBQOSA-N

Associated Targets(Human)

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TEC Tchem Tyrosine-protein kinase TEC (1891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rec1 (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ramos (1218 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NLK Tchem Serine/threonine protein kinase NLK (977 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MYO3B Tchem Myosin-IIIB (314 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Btk Tyrosine-protein kinase BTK (130 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 453.54Molecular Weight (Monoisotopic): 453.2376AlogP: 2.76#Rotatable Bonds: 6
Polar Surface Area: 111.71Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.80CX Basic pKa: 2.59CX LogP: 2.11CX LogD: 2.11
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.65Np Likeness Score: -0.38

References

1. Guo Y, Hu N, Liu Y, Zhang W, Yu D, Shi G, Zhang B, Yin L, Wei M, Yuan X, Luo L, Wang F, Song X, Xin L, Wei Q, Li Y, Guo Y, Chen S, Zhang T, Zhang S, Zhou X, Zhang C, Su D, Liu J, Cheng Z, Zhang J, Xing H, Sun H, Li X, Zhao Y, He M, Wu Y, Guo Y, Sun X, Tian A, Zhou C, Young S, Liu X, Wang L, Wang Z..  (2023)  Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.,  66  (6): [PMID:36912866] [10.1021/acs.jmedchem.2c01938]

Source