ID: ALA5308353

Chembl Id: CHEMBL5308353

Max Phase: Preclinical

Molecular Formula: C17H20Cl2N4O2

Molecular Weight: 383.28

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc2n(c(=O)c1C)CN(CCCO)CN2c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C17H20Cl2N4O2/c1-11-12(2)20-17-22(15-5-4-13(18)8-14(15)19)9-21(6-3-7-24)10-23(17)16(11)25/h4-5,8,24H,3,6-7,9-10H2,1-2H3

Standard InChI Key:  SDUXIIHIMPJFNM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5308353

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Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 383.28Molecular Weight (Monoisotopic): 382.0963AlogP: 2.92#Rotatable Bonds: 4
Polar Surface Area: 61.60Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.76CX LogP: 3.04CX LogD: 3.04
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.88Np Likeness Score: -1.41

References

1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source