2-(Pyridin-2-yl)ethyl (2,2,2-trichloro-1-(2,6-diamino-9H-purin-9-yl)ethyl)carbamate

ID: ALA4475588

Chembl Id: CHEMBL4475588

PubChem CID: 155537764

Max Phase: Preclinical

Molecular Formula: C15H15Cl3N8O2

Molecular Weight: 445.70

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2ncn(C(NC(=O)OCCc3ccccn3)C(Cl)(Cl)Cl)c2n1

Standard InChI:  InChI=1S/C15H15Cl3N8O2/c16-15(17,18)12(25-14(27)28-6-4-8-3-1-2-5-21-8)26-7-22-9-10(19)23-13(20)24-11(9)26/h1-3,5,7,12H,4,6H2,(H,25,27)(H4,19,20,23,24)

Standard InChI Key:  TWHYURFDFXPMCY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4475588

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Associated Targets(Human)

A-375 (9258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OVCAR-3 (48710 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caov-3 cell line (328 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: 445.70Molecular Weight (Monoisotopic): 444.0384AlogP: 2.22#Rotatable Bonds: 5
Polar Surface Area: 146.86Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.98CX Basic pKa: 5.91CX LogP: 1.91CX LogD: 1.90
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.51Np Likeness Score: -0.95

References

1. Huang P, Le X, Huang F, Yang J, Yang H, Ma J, Hu G, Li Q, Chen Z..  (2020)  Discovery of a Dual Tubulin Polymerization and Cell Division Cycle 20 Homologue Inhibitor via Structural Modification on Apcin.,  63  (9): [PMID:32290657] [10.1021/acs.jmedchem.9b02097]

Source