ID: ALA4286244

Max Phase: Preclinical

Molecular Formula: C29H33N3O4

Molecular Weight: 487.60

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21

Standard InChI:  InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)

Standard InChI Key:  JCVUXKREYYXKDC-UHFFFAOYSA-N

Associated Targets(Human)

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sstr5 Somatostatin receptor 5 (112 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: 487.60Molecular Weight (Monoisotopic): 487.2471AlogP: 5.79#Rotatable Bonds: 6
Polar Surface Area: 75.01Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.09CX Basic pKa: 8.04CX LogP: 2.02CX LogD: 1.95
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.48Np Likeness Score: -0.56

References

1. Liu W, Hussain Z, Zang Y, Sweis RF, Romero FA, Finke PE, Moningka R, Bao J, Plotkin MA, Shang J, Dingley KH, Salituro G, Murphy BA, Howard AD, Ujjainwalla F, Wood HB, Duffy JL..  (2018)  Optimization of Preclinical Metabolism for Somatostatin Receptor Subtype 5-Selective Antagonists.,  (11): [PMID:30429950] [10.1021/acsmedchemlett.8b00306]

Source