US9173869, 63

ID: ALA3929000

Chembl Id: CHEMBL3929000

PubChem CID: 11705815

Max Phase: Preclinical

Molecular Formula: C27H25FN4O4

Molecular Weight: 488.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccccc1NC(=O)N(C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H25FN4O4/c1-4-36-26(34)21-10-6-8-12-23(21)30-27(35)31(3)17(2)24-29-22-11-7-5-9-20(22)25(33)32(24)19-15-13-18(28)14-16-19/h5-17H,4H2,1-3H3,(H,30,35)

Standard InChI Key:  YUAYSXYSXFKUGU-UHFFFAOYSA-N

Associated Targets(non-human)

Shh Sonic hedgehog protein (356 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: 488.52Molecular Weight (Monoisotopic): 488.1860AlogP: 4.93#Rotatable Bonds: 6
Polar Surface Area: 93.53Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.18CX Basic pKa: 0.44CX LogP: 5.40CX LogD: 5.40
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.39Np Likeness Score: -1.42

References

1.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(1):