US9174974, Comparator 3

ID: ALA4114547

PubChem CID: 24871962

Max Phase: Preclinical

Molecular Formula: C31H33N5O5S

Molecular Weight: 587.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1cc(C)c(c(C)c1)CCOC(=O)N2

Standard InChI:  InChI=1S/C31H33N5O5S/c1-4-42(39,40)27-8-6-24-16-22(27)17-34-30(37)28(35-23-5-7-26-20(15-23)9-11-33-29(26)32)21-13-18(2)25(19(3)14-21)10-12-41-31(38)36-24/h5-9,11,13-16,28,35H,4,10,12,17H2,1-3H3,(H2,32,33)(H,34,37)(H,36,38)/t28-/m1/s1

Standard InChI Key:  MYGIQCOFJNZEGJ-MUUNZHRXSA-N

Molfile:  

     RDKit          2D

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 24 37  1  0
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 41 42  2  0
 42  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4114547

   US9174974, Comparator 3

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: 587.70

Molecular Weight (Monoisotopic): 587.2202

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 152.51

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.15

CX Basic pKa: 9.17

CX LogP: 3.81

CX LogD: 2.50

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.31

References

1.  (2015)  Macrocyclic factor VIIa inhibitors, 

Source

Source(1):

• BindingDB Database