ID: ALA426818

Max Phase: Preclinical

Molecular Formula: C25H30N6O3

Molecular Weight: 462.55

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C25H30N6O3/c1-16-20-15-27-25(28-17-7-9-18(10-8-17)30-13-11-26-12-14-30)29-22(20)31(19-5-3-4-6-19)23(32)21(16)24(33)34-2/h7-10,15,19,26H,3-6,11-14H2,1-2H3,(H,27,28,29)

Standard InChI Key:  UGPPBMDIMQEVBD-UHFFFAOYSA-N

Associated Targets(Human)

Cyclin-dependent kinase 4/cyclin D 168 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 1/cyclin B 899 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 2/cyclin A 2220 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyclin-dependent kinase 2/cyclin E 1410 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 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: 462.55Molecular Weight (Monoisotopic): 462.2379AlogP: 3.15#Rotatable Bonds: 5
Polar Surface Area: 101.38Molecular Species: BASEHBA: 9HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.91CX LogP: 3.44CX LogD: 1.92
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.56Np Likeness Score: -1.06

References

1. VanderWel SN, Harvey PJ, McNamara DJ, Repine JT, Keller PR, Quin J, Booth RJ, Elliott WL, Dobrusin EM, Fry DW, Toogood PL..  (2005)  Pyrido[2,3-d]pyrimidin-7-ones as specific inhibitors of cyclin-dependent kinase 4.,  48  (7): [PMID:15801830] [10.1021/jm049355+]

Source