1-(8-isopropyl-5-methyl-2-((4-(piperazin-1-yl)phenyl)amino)imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin-6-yl)ethan-1-one

ID: ALA4778367

PubChem CID: 156024485

Max Phase: Preclinical

Molecular Formula: C25H29N7O

Molecular Weight: 443.56

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12

Standard InChI:  InChI=1S/C25H29N7O/c1-15(2)21-14-32-23-20(16(3)22(17(4)33)24(32)29-21)13-27-25(30-23)28-18-5-7-19(8-6-18)31-11-9-26-10-12-31/h5-8,13-15,26H,9-12H2,1-4H3,(H,27,28,30)

Standard InChI Key:  DEVYXOKAXWLJRC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.7264  -17.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241  -16.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0136  -16.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2969  -16.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2954  -17.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105  -17.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8583  -17.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8390  -20.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5763  -17.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8515  -16.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 28  1  0
 12 29  1  0
 28 30  1  0
 28 31  2  0
 29 32  1  0
 29 33  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4778367

    ---

Associated Targets(Human)

COLO 205 (50209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK4 Tclin CDK4/Cyclin D3 (681 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-468 (9477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNH Tbio Cyclin-dependent kinase 7/ cyclin H (714 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

Calculated Properties

Molecular Weight: 443.56Molecular Weight (Monoisotopic): 443.2434AlogP: 4.07#Rotatable Bonds: 5
Polar Surface Area: 87.45Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.91CX LogP: 3.36CX LogD: 1.84
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.45Np Likeness Score: -1.05

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