US9452990, 90

ID: ALA4114217

PubChem CID: 118046356

Max Phase: Preclinical

Molecular Formula: C26H30FN7O3

Molecular Weight: 507.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1

Standard InChI Key:  FQQPKJKIBNLDSF-LJQANCHMSA-N

Molfile:  

     RDKit          2D

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    9.0848   -5.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1953   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981   -2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7507  -13.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  3  1  1
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  4 30  1  0
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 34 35  2  0
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 36 37  3  0
M  END

Associated Targets(Human)

CFD Tchem Complement factor D (1353 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CFB Tchem Complement factor B (156 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: 507.57Molecular Weight (Monoisotopic): 507.2394AlogP: 2.63#Rotatable Bonds: 8
Polar Surface Area: 129.63Molecular Species: BASEHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.68CX LogP: 2.62CX LogD: 1.33
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.47Np Likeness Score: -1.08

References

1.  (2016)  Complement pathway modulators and uses thereof, 
2. Iyer A, Xu W, Reid RC, Fairlie DP..  (2018)  Chemical Approaches to Modulating Complement-Mediated Diseases.,  61  (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882]