ID: ALA4797327

Max Phase: Preclinical

Molecular Formula: C22H22N8

Molecular Weight: 398.47

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12

Standard InChI:  InChI=1S/C22H22N8/c1-14-13-30-20(26-14)18(11-23)15(2)19-12-25-22(28-21(19)30)27-16-3-5-17(6-4-16)29-9-7-24-8-10-29/h3-6,12-13,24H,7-10H2,1-2H3,(H,25,27,28)

Standard InChI Key:  KVOCJNGEVONQQF-UHFFFAOYSA-N

Associated Targets(Human)

CDK4/Cyclin D3 681 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 398.47Molecular Weight (Monoisotopic): 398.1967AlogP: 2.92#Rotatable Bonds: 3
Polar Surface Area: 94.17Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.91CX LogP: 2.41CX LogD: 0.89
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -1.50

References

1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G.  (2020)  Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors.,  193  [PMID:32200202] [10.1016/j.ejmech.2020.112239]

Source