S-(5-(Hydroxyamino)-5-oxopentyl)-methanesulfonothioate

ID: ALA4790780

PubChem CID: 162670531

Max Phase: Preclinical

Molecular Formula: C6H13NO4S2

Molecular Weight: 227.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)SCCCCC(=O)NO

Standard InChI:  InChI=1S/C6H13NO4S2/c1-13(10,11)12-5-3-2-4-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)

Standard InChI Key:  BJMNDAJRBCCXIK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   10.2397   -4.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6524   -4.8743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608   -4.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -5.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -4.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -4.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -5.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790780

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 227.31

Molecular Weight (Monoisotopic): 227.0286

AlogP: 0.35

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: -0.45

CX LogD: -0.46

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.30

Np Likeness Score: -0.54

References

1. Lin L,Olson ME,Sugane T,Turner LD,Tararina MA,Nielsen AL,Kurbanov EK,Pellett S,Johnson EA,Cohen SM,Allen KN,Janda KD.  (2020)  Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.,  63  (19.0): [PMID:32886509] [10.1021/acs.jmedchem.0c01006]

Source

Source(1):

• Scientific Literature