US9174974, Example 4

ID: ALA4113473

PubChem CID: 118098646

Max Phase: Preclinical

Molecular Formula: C37H37F2N7O4S

Molecular Weight: 713.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(Cc1nccs1)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1cc(C)c(c(C)c1)C(F)(F)COC(=O)N2

Standard InChI:  InChI=1S/C37H37F2N7O4S/c1-5-46(19-30-41-12-13-51-30)34(47)29-9-7-27-17-25(29)18-45(4)35(48)32(43-26-6-8-28-23(16-26)10-11-42-33(28)40)24-14-21(2)31(22(3)15-24)37(38,39)20-50-36(49)44-27/h6-17,32,43H,5,18-20H2,1-4H3,(H2,40,42)(H,44,49)/t32-/m1/s1

Standard InChI Key:  ZKVVIIJQZLCWIN-JGCGQSQUSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  5  6  2  0
  6  7  1  0
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 32 33  1  1
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 32 45  1  0
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 50 12  1  0
 50 51  2  0
 51 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4113473

   US9174974, Example 4

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: 713.81

Molecular Weight (Monoisotopic): 713.2596

AlogP: 7.02

#Rotatable Bonds: 6

Polar Surface Area: 142.78

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.60

CX Basic pKa: 9.17

CX LogP: 5.21

CX LogD: 3.90

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -0.59

References

1.  (2015)  Macrocyclic factor VIIa inhibitors, 

Source

Source(1):

• BindingDB Database