US9120791, Example 126

ID: ALA3983630

PubChem CID: 117874183

Max Phase: Preclinical

Molecular Formula: C43H43ClN4O4

Molecular Weight: 715.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CCCC3)c2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C43H43ClN4O4/c1-29-7-6-10-34(23-29)48(33-13-15-36(49)16-14-33)43(51)39-26-41(46-18-5-4-11-40(39)46)38-25-32(44)12-17-37(38)42(50)47-27-31-9-3-2-8-30(31)24-35(47)28-45-19-21-52-22-20-45/h2-3,6-10,12-17,23,25-26,35,49H,4-5,11,18-22,24,27-28H2,1H3/t35-/m0/s1

Standard InChI Key:  BKKAYOLVZGZKHW-DHUJRADRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3983630

   US9120791, Example 126

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: 715.29

Molecular Weight (Monoisotopic): 714.2973

AlogP: 8.04

#Rotatable Bonds: 7

Polar Surface Area: 78.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.25

CX Basic pKa: 6.54

CX LogP: 7.89

CX LogD: 7.82

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: -1.08

References

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

Source

Source(1):

• BindingDB Database