Ac-IETD-CHO

ID: ALA478695

Cas Number: 191338-86-0

PubChem CID: 11466200

Product Number: C344006, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H34N4O10

Molecular Weight: 502.52

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11+,13-,14-,17-,18-/m0/s1

Standard InChI Key:  AXTKTZHLZLOIIO-PBEPODTISA-N

Molfile:  

     RDKit          2D

 35 34  0  0  0  0  0  0  0  0999 V2000
    6.3136  -13.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260  -15.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260  -14.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136  -12.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260  -12.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -12.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -11.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541  -14.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664  -12.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664  -13.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541  -15.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664  -15.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664  -16.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829  -16.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932  -13.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056  -15.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056  -14.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932  -12.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768  -12.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7326  -14.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4449  -12.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4449  -13.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7326  -15.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4449  -15.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4449  -16.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869  -13.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715  -14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876  -12.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006  -14.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400  -13.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541  -16.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804  -14.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055  -12.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186  -13.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1614  -15.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  8 10  1  0
 10  9  2  0
  8 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 17  1  0
 17 16  2  0
 15 18  1  0
 18 19  1  0
 20 22  1  0
 22 21  2  0
 20 23  1  6
 23 24  1  0
 24 25  2  0
 26 27  1  0
 26 28  2  0
  1  3  1  0
  3  2  2  0
  1  4  1  0
  4  5  1  6
  4  6  1  0
 15 32  1  1
 10 32  1  0
 30  8  1  0
  3 30  1  0
 18 33  1  1
 29 26  1  0
  1 29  1  1
 34 20  1  0
 17 34  1  0
 13 31  1  0
 24 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA478695

   Ac-IETD-CHO

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: 502.52

Molecular Weight (Monoisotopic): 502.2275

AlogP: -2.09

#Rotatable Bonds: 16

Polar Surface Area: 228.30

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: -2.82

CX LogD: -9.17

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 0.69

References

1. Chu W, Rothfuss J, Chu Y, Zhou D, Mach RH..  (2009)  Synthesis and in vitro evaluation of sulfonamide isatin Michael acceptors as small molecule inhibitors of caspase-6.,  52  (8): [PMID:19326941] [10.1021/jm900135r]

2. Chu W, Rothfuss J, Zhou D, Mach RH..  (2011)  Synthesis and evaluation of isatin analogs as caspase-3 inhibitors: introduction of a hydrophilic group increases potency in a whole cell assay.,  21  (8): [PMID:21441025] [10.1016/j.bmcl.2011.03.015]

Source

Source(1):

• Scientific Literature