US8853207, Example-2

ID: ALA3644445

PubChem CID: 71815809

Max Phase: Preclinical

Molecular Formula: C14H11N3S

Molecular Weight: 253.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2n[nH]c3c2Cc2sccc2-3)cc1

Standard InChI:  InChI=1S/C14H11N3S/c15-9-3-1-8(2-4-9)13-11-7-12-10(5-6-18-12)14(11)17-16-13/h1-6H,7,15H2,(H,16,17)

Standard InChI Key:  MRGMFFGMVUAEOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.8332   -5.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 11  1  0
 18 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3644445

   4-(4,7-Dihydro-1-thia-4,5-diaza-cyclopenta[a]pentalen-6-yl)-phenylamine

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: 253.33

Molecular Weight (Monoisotopic): 253.0674

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 54.70

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.62

CX Basic pKa: 3.40

CX LogP: 2.87

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -1.15

References

1.  (2014)  Heterocyclic pyrazole compounds, method for preparing the same and use thereof, 

Source

Source(1):

• BindingDB Database