ID: ALA5274179

Max Phase: Preclinical

Molecular Formula: C20H22Cl2N6O

Molecular Weight: 433.34

Associated Items:

Representations

Canonical SMILES:  C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C20H22Cl2N6O/c1-12-17(27-20-16-4-5-23-19(16)25-11-26-20)3-2-6-28(12)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,11-12,17,24H,2-3,6,10H2,1H3,(H2,23,25,26,27)/t12-,17-/m1/s1

Standard InChI Key:  HORBTILEDZCTEX-SJKOYZFVSA-N

Associated Targets(Human)

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TEC Tchem Tyrosine-protein kinase TEC (1891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 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
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 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: 433.34Molecular Weight (Monoisotopic): 432.1232AlogP: 4.17#Rotatable Bonds: 5
Polar Surface Area: 85.94Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.59CX Basic pKa: 6.59CX LogP: 3.07CX LogD: 3.00
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.56Np Likeness Score: -1.10

References

1. Vandeveer GH, Arduini RM, Baker DP, Barry K, Bohnert T, Bowden-Verhoek JK, Conlon P, Cullen PF, Guan B, Jenkins TJ, Liao SY, Lin L, Liu YT, Marcotte D, Mertsching E, Metrick CM, Negrou E, Powell N, Scott D, Silvian LF, Hopkins BT..  (2023)  Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.,  80  [PMID:36538993] [10.1016/j.bmcl.2022.129108]

Source