US9120791, Example 58

ID: ALA3986763

PubChem CID: 89723322

Max Phase: Preclinical

Molecular Formula: C43H38N4O6

Molecular Weight: 706.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2ccccc12)N(c1ccccc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C43H38N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-17,23-25,33,48H,18-22,26-28H2/t33-/m0/s1

Standard InChI Key:  CTPOEKJMQNXTSZ-XIFFEERXSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3986763

   US9120791, Example 58

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: 706.80

Molecular Weight (Monoisotopic): 706.2791

AlogP: 6.92

#Rotatable Bonds: 7

Polar Surface Area: 96.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.25

CX Basic pKa: 6.51

CX LogP: 6.03

CX LogD: 5.97

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.19

Np Likeness Score: -0.78

References

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

Source

Source(1):

• BindingDB Database