SID131422154

ID: ALA2361215

Chembl Id: CHEMBL2361215

PubChem CID: 54626529

Max Phase: Preclinical

Molecular Formula: C29H34FN3O6S

Molecular Weight: 571.67

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O

Standard InChI:  InChI=1S/C29H34FN3O6S/c1-19-16-33(20(2)18-34)40(36,37)28-13-12-21(24-10-5-6-11-25(24)38-4)14-26(28)39-27(19)17-32(3)29(35)31-23-9-7-8-22(30)15-23/h5-15,19-20,27,34H,16-18H2,1-4H3,(H,31,35)/t19-,20+,27+/m1/s1

Standard InChI Key:  CQZLFPGTFMEADG-JVAFGIKQSA-N

Associated Targets(Human)

FGF22 Tbio Fibroblast growth factor 22 (464 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

Calculated Properties

Molecular Weight: 571.67Molecular Weight (Monoisotopic): 571.2152AlogP: 4.43#Rotatable Bonds: 7
Polar Surface Area: 108.41Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.88CX Basic pKa: CX LogP: 3.81CX LogD: 3.81
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.43Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):