ID: ALA193167

Max Phase: Preclinical

Molecular Formula: C25H30N6O2

Molecular Weight: 446.56

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C25H30N6O2/c1-16-20-15-27-25(28-21-11-10-19(14-26-21)30-12-6-3-7-13-30)29-23(20)31(18-8-4-5-9-18)24(33)22(16)17(2)32/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,26,27,28,29)

Standard InChI Key:  HOSSGPJLIMSTBP-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

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: 446.56Molecular Weight (Monoisotopic): 446.2430AlogP: 4.55#Rotatable Bonds: 5
Polar Surface Area: 93.01Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.35CX Basic pKa: 3.54CX LogP: 4.16CX LogD: 4.16
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -1.11

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]

Source