US9045524, 16

ID: ALA3673255

PubChem CID: 44520371

Max Phase: Preclinical

Molecular Formula: C29H37N3O8

Molecular Weight: 555.63

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C29H37N3O8/c1-18(2)23(27(36)37)31-26(35)24(20-14-10-7-11-15-20)32-25(34)21(16-22(33)40-29(3,4)5)30-28(38)39-17-19-12-8-6-9-13-19/h6-15,18,21,23-24H,16-17H2,1-5H3,(H,30,38)(H,31,35)(H,32,34)(H,36,37)/t21-,23-,24-/m0/s1

Standard InChI Key:  TWWZUCMYONWXDC-XWGVYQGASA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  2  4  1  0
  4  5  1  1
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  6  7  2  0
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  9 10  1  0
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 12 21  1  0
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 30 31  2  0
 31 26  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  4 38  1  0
 38 39  2  0
 38 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3673255

   Cbz-Asp(OtBu)(OtBu)-Phg-Val-OH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.63

Molecular Weight (Monoisotopic): 555.2581

AlogP: 3.10

#Rotatable Bonds: 12

Polar Surface Area: 160.13

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.24

References

1.  (2015)  Selective caspase inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database