ID: ALA3650470

Max Phase: Preclinical

Molecular Formula: C36H37N7O6

Molecular Weight: 663.74

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)n1)c1ccccc1

Standard InChI:  InChI=1S/C36H37N7O6/c44-31-17-15-30(16-18-31)40-36-42-34(38-20-22-48-24-23-47-21-19-37-32(45)27-9-5-2-6-10-27)41-35(43-36)39-29-13-11-28(12-14-29)33(46)49-25-26-7-3-1-4-8-26/h1-18,44H,19-25H2,(H,37,45)(H3,38,39,40,41,42,43)

Standard InChI Key:  FOSDZHUGLXIKED-UHFFFAOYSA-N

Associated Targets(non-human)

Slco2a1 Solute carrier organic anion transporter family member 2A1 (47 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 663.74Molecular Weight (Monoisotopic): 663.2805AlogP: 5.30#Rotatable Bonds: 18
Polar Surface Area: 168.85Molecular Species: NEUTRALHBA: 12HBD: 5
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 5#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.21CX Basic pKa: 6.06CX LogP: 6.45CX LogD: 6.43
Aromatic Rings: 5Heavy Atoms: 49QED Weighted: 0.05Np Likeness Score: -0.76

References

1.  (2015)  Prostaglandin transporter inhibitors and uses thereof, 

Source

Source(1):