SID103905244

ID: ALA1178727

Cas Number: 85787-95-7

PubChem CID: 13187667

Product Number: H187176, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H8N2S

Molecular Weight: 188.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2c(s1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C10H8N2S/c11-10-12-9-7-4-2-1-3-6(7)5-8(9)13-10/h1-4H,5H2,(H2,11,12)

Standard InChI Key:  XXHWFLFMSNXBLK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 15  0  0  0  0  0  0  0  0999 V2000
    4.5667   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.7792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -2.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  1  1  0
  7  6  1  0
  8  2  1  0
  9  4  1  0
 10  6  2  0
 11  7  2  0
 12 10  1  0
 13 12  2  0
  8  7  1  0
  4  5  1  0
 13 11  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1178727

   8H-Indeno[1,2-d]thiazol-2-ylamine hydroiodide

2. Parent:

   

   ALA1178727

   8H-Indeno[1,2-d][1,3]thiazol-2-amine

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: 188.25

Molecular Weight (Monoisotopic): 188.0408

AlogP: 2.30

#Rotatable Bonds: ┄

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: 2.98

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.59

Np Likeness Score: -1.33

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 MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(3):

• PubChem BioAssays
• Gates Library compound collection
• CO-ADD antimicrobial screening data