2-(4-(6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)pyridin-3-yl)piperazin-1-yl)-N-(2-(2-(2-(2-chloroacetamido)ethoxy)ethoxy)ethyl)acetamide

ID: ALA4874775

PubChem CID: 164627201

Max Phase: Preclinical

Molecular Formula: C34H46ClN9O6

Molecular Weight: 712.25

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCNC(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C34H46ClN9O6/c1-23-27-21-39-34(41-32(27)44(25-5-3-4-6-25)33(48)31(23)24(2)45)40-28-8-7-26(20-38-28)43-13-11-42(12-14-43)22-30(47)37-10-16-50-18-17-49-15-9-36-29(46)19-35/h7-8,20-21,25H,3-6,9-19,22H2,1-2H3,(H,36,46)(H,37,47)(H,38,39,40,41)

Standard InChI Key:  WRJWKCPPBKXHEX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4874775

    ---

Associated Targets(Human)

NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-453 (1139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 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: 712.25Molecular Weight (Monoisotopic): 711.3260AlogP: 2.18#Rotatable Bonds: 17
Polar Surface Area: 172.91Molecular Species: NEUTRALHBA: 13HBD: 3
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.34CX Basic pKa: 6.10CX LogP: 1.51CX LogD: 1.49
Aromatic Rings: 3Heavy Atoms: 50QED Weighted: 0.11Np Likeness Score: -1.32

References

1. Shan H, Ma X, Yan G, Luo M, Zhong X, Lan S, Yang J, Liu Y, Pu C, Tong Y, Li R..  (2021)  Discovery of a novel covalent CDK4/6 inhibitor based on palbociclib scaffold.,  219  [PMID:33857728] [10.1016/j.ejmech.2021.113432]

Source