US9045524, 33

ID: ALA3673256

PubChem CID: 58206078

Max Phase: Preclinical

Molecular Formula: C10H19NO4S

Molecular Weight: 249.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C[C@H](N)/C=C/S(C)(=O)=O

Standard InChI:  InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-8(11)5-6-16(4,13)14/h5-6,8H,7,11H2,1-4H3/b6-5+/t8-/m1/s1

Standard InChI Key:  NRMCWADOPNVXKA-HQZHTGGTSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393    0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4391   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3673256

   tert-butyl (E,3S)-3-amino-5-methylsulfonylpent-4-enoate

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: 249.33

Molecular Weight (Monoisotopic): 249.1035

AlogP: 0.60

#Rotatable Bonds: 4

Polar Surface Area: 86.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.13

CX LogP: -0.60

CX LogD: -1.40

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 0.26

References

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

Source

Source(1):

• BindingDB Database