4-Amino-3-thia-1-aza-tricyclo[5.2.2.0*2,6*]undeca-2(6),4-diene-5-carbonitrile

ID: ALA1632451

Cas Number: 36860-48-7

PubChem CID: 845598

Max Phase: Preclinical

Molecular Formula: C10H11N3S

Molecular Weight: 205.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N)sc2c1C1CCN2CC1

Standard InChI:  InChI=1S/C10H11N3S/c11-5-7-8-6-1-3-13(4-2-6)10(8)14-9(7)12/h6H,1-4,12H2

Standard InChI Key:  UTKBYTULJUZJBI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -3.9873  -20.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873  -21.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728  -20.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584  -20.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584  -21.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738  -21.6334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889  -20.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738  -20.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639  -20.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189  -19.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639  -18.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243  -20.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243  -21.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728  -21.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2 14  1  0
 14  5  1  0
  4  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  8 10  1  0
 10 11  3  0
  3 12  1  0
 14 13  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1632451

   2-amino-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carbonitrile

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: 205.29

Molecular Weight (Monoisotopic): 205.0674

AlogP: 1.90

#Rotatable Bonds: ┄

Polar Surface Area: 53.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: -1.32

References

1. Scheich C, Puetter V, Schade M..  (2010)  Novel small molecule inhibitors of MDR Mycobacterium tuberculosis by NMR fragment screening of antigen 85C.,  53  (23): [PMID:21073150] [10.1021/jm100993z]

Source

Source(1):

• Scientific Literature