US9120791, Example 39

ID: ALA3983908

PubChem CID: 71696224

Max Phase: Preclinical

Molecular Formula: C46H46N6O6

Molecular Weight: 778.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21

Standard InChI:  InChI=1S/C46H46N6O6/c1-48-40-14-11-34(23-32(40)27-47-48)52(33-9-12-36(53)13-10-33)46(55)39-24-42(50-15-5-4-8-41(39)50)37-25-43-44(58-21-20-57-43)26-38(37)45(54)51-28-31-7-3-2-6-30(31)22-35(51)29-49-16-18-56-19-17-49/h2-3,6-7,9-14,23-27,35,53H,4-5,8,15-22,28-29H2,1H3/t35-/m0/s1

Standard InChI Key:  DFFPSTDTLQMNOX-DHUJRADRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3983908

   US9120791, Example 39

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 778.91

Molecular Weight (Monoisotopic): 778.3479

AlogP: 6.73

#Rotatable Bonds: 7

Polar Surface Area: 114.53

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.25

CX Basic pKa: 6.52

CX LogP: 5.73

CX LogD: 5.67

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.19

Np Likeness Score: -0.94

References

1.  (2015)  Indolizine compounds, a process for their preparation and pharmaceutical compositions containing them, 

Source

Source(1):

• BindingDB Database