SID17415970

ID: ALA1470904

PubChem CID: 2215233

Max Phase: Preclinical

Molecular Formula: C17H16N2O2S

Molecular Weight: 312.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N

Standard InChI:  InChI=1S/C17H16N2O2S/c1-10(2)21-17(20)15-14(18)12-8-9-13(19-16(12)22-15)11-6-4-3-5-7-11/h3-10H,18H2,1-2H3

Standard InChI Key:  FPTRIRLZNAUFJZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6096    0.0925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    2.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2 12  1  0
  2 17  1  0
  3 12  2  0
  4  7  2  0
  4 10  1  0
  5  8  1  0
  6  7  1  0
  6  8  1  0
  6 11  2  0
  8  9  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 11 13  1  0
 14 15  2  0
 14 16  1  0
 15 18  1  0
 16 19  2  0
 17 21  1  0
 17 22  1  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1470904

   Isopropyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate

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: 312.39

Molecular Weight (Monoisotopic): 312.0932

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.28

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays