SID26665285

ID: ALA1710639

Cas Number: 59851-15-9

PubChem CID: 323637

Max Phase: Preclinical

Molecular Formula: C11H14N2O3S

Molecular Weight: 254.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1csc2c1NC(=O)CCCC2

Standard InChI:  InChI=1S/C11H14N2O3S/c1-16-11(15)12-7-6-17-8-4-2-3-5-9(14)13-10(7)8/h6H,2-5H2,1H3,(H,12,15)(H,13,14)

Standard InChI Key:  NOOJZWMVYKXTHJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.5059    0.8324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -2.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -1.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2 13  1  0
  2 17  1  0
  3 12  2  0
  4 13  2  0
  5  7  1  0
  5 12  1  0
  6  8  1  0
  6 13  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
  9 11  1  0
 11 14  1  0
 12 15  1  0
 14 16  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1710639

   methyl N-(5-oxo-6,7,8,9-tetrahydro-4H-thieno[3,2-b]azocin-3-yl)carbamate

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: 254.31

Molecular Weight (Monoisotopic): 254.0725

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.74

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(2):

• PubChem BioAssays
• CO-ADD antimicrobial screening data