SID14740153

ID: ALA1351192

PubChem CID: 630406

Max Phase: Preclinical

Molecular Formula: C16H20N4O2S

Molecular Weight: 332.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3

Standard InChI:  InChI=1S/C16H20N4O2S/c17-12-11-9-3-1-2-4-10(9)15(20-5-7-22-8-6-20)19-16(11)23-13(12)14(18)21/h1-8,17H2,(H2,18,21)

Standard InChI Key:  RWCWERCUGVLRID-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.9831   -0.1273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -1.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 14  1  0
  2 17  2  0
  3 22  1  0
  3 23  1  0
  4  9  2  0
  4 13  1  0
  5 13  1  0
  5 20  1  0
  5 21  1  0
  6 12  1  0
  7 17  1  0
  8  9  1  0
  8 10  2  0
  8 12  1  0
 10 11  1  0
 10 15  1  0
 11 13  2  0
 11 16  1  0
 12 14  2  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1351192

   1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

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: 332.43

Molecular Weight (Monoisotopic): 332.1307

AlogP: 1.69

#Rotatable Bonds: 2

Polar Surface Area: 94.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.42

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays