US9162991, 15p

ID: ALA4108576

PubChem CID: 137656370

Max Phase: Preclinical

Molecular Formula: C30H23N3O4

Molecular Weight: 489.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(/C=C/C(=O)N2ONc3ccccc32)cc1)OCC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C30H23N3O4/c34-29(33-28-12-6-5-11-27(28)32-37-33)18-15-20-13-16-21(17-14-20)31-30(35)36-19-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-18,26,32H,19H2,(H,31,35)/b18-15+

Standard InChI Key:  YJNRBCRGBCXSER-OBGWFSINSA-N

Molfile:  

     RDKit          2D

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  7 21  1  0
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  2 23  1  0
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 35 36  1  0
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 37 25  1  0
 37 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4108576

   ---

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: 489.53

Molecular Weight (Monoisotopic): 489.1689

AlogP: 6.37

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.54

CX Basic pKa: 2.73

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -0.45

References

1.  (2015)  Cinnamoyl inhibitors of transglutaminase, 

Source

Source(1):

• BindingDB Database