US8975409, Comparative compound A

ID: ALA3703204

Chembl Id: CHEMBL3703204

PubChem CID: 91826297

Max Phase: Preclinical

Molecular Formula: C25H30F4N2O3

Molecular Weight: 482.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3cc(F)cc(C(F)(F)F)c3)c2)CC1

Standard InChI:  InChI=1S/C25H30F4N2O3/c1-3-17(4-2)16-24(33)8-10-31(11-9-24)23(32)30-20-6-5-7-21(15-20)34-22-13-18(25(27,28)29)12-19(26)14-22/h5-7,12-15,17,33H,3-4,8-11,16H2,1-2H3,(H,30,32)

Standard InChI Key:  JYUZIAXLZMPCJX-UHFFFAOYSA-N

Associated Targets(Human)

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

S1pr2 Sphingosine 1-phosphate receptor 2 (24 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: 482.52Molecular Weight (Monoisotopic): 482.2193AlogP: 6.82#Rotatable Bonds: 7
Polar Surface Area: 61.80Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.97CX Basic pKa: CX LogP: 5.59CX LogD: 5.59
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.43Np Likeness Score: -1.16

References

1.  (2015)  Phenyl derivative, 

Source

Source(1):