Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

SID134215773

ID: ALA3561748

Chembl Id: CHEMBL3561748

PubChem CID: 136141363

Max Phase: Preclinical

Molecular Formula: C29H26F3N3O4

Molecular Weight: 537.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc3c(c2)OCO3)=NC1c1ccccc1

Standard InChI:  InChI=1S/C29H26F3N3O4/c1-18-25(27(36)37-2)26(20-8-4-3-5-9-20)34-28(33-15-19-12-13-23-24(14-19)39-17-38-23)35(18)16-21-10-6-7-11-22(21)29(30,31)32/h3-14,26H,15-17H2,1-2H3,(H,33,34)

Standard InChI Key:  DOLQEXKLZJXWAP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3561748

    ---

Associated Targets(non-human)

REL1 RNA-editing ligase 1, mitochondrial (130 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 537.54Molecular Weight (Monoisotopic): 537.1875AlogP: 5.58#Rotatable Bonds: 6
Polar Surface Area: 72.39Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 10.02CX LogP: 5.55CX LogD: 3.35
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.41Np Likeness Score: -0.81

References

1. PubChem BioAssay data set, 

Source

Source(1):