ID: ALA189848

Max Phase: Preclinical

Molecular Formula: C23H28BrN7O

Molecular Weight: 498.43

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12

Standard InChI:  InChI=1S/C23H28BrN7O/c1-15-18-14-26-23(28-21(18)31(22(32)20(15)24)16-5-3-4-6-16)27-19-8-7-17(13-25-19)30-11-9-29(2)10-12-30/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,25,26,27,28)

Standard InChI Key:  SAFPZVKGPSYIMD-UHFFFAOYSA-N

Associated Targets(Human)

Cyclin-dependent kinase 4/cyclin D 168 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 2/cyclin A 2220 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-435 38290 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 4/cyclin D1 2340 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CDK2/Cyclin A2 2260 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fibroblast growth factor receptor 331 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 498.43Molecular Weight (Monoisotopic): 497.1539AlogP: 3.87#Rotatable Bonds: 4
Polar Surface Area: 79.18Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.33CX Basic pKa: 7.65CX LogP: 4.06CX LogD: 3.62
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.59Np Likeness Score: -1.26

References

1. Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H, Keller PR, McNamara DJ, Sherry D, Zhu T, Brodfuehrer J, Choi C, Barvian MR, Fry DW..  (2005)  Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6.,  48  (7): [PMID:15801831] [10.1021/jm049354h]
2.  (2003)  2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones,