SID7971125

ID: ALA1431571

Cas Number: 848734-08-7

PubChem CID: 3452486

Max Phase: Preclinical

Molecular Formula: C19H15N3O2S

Molecular Weight: 349.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1

Standard InChI:  InChI=1S/C19H15N3O2S/c1-12-5-4-6-13(9-12)22-16(23)10-25-19-18-17(20-11-21-19)14-7-2-3-8-15(14)24-18/h2-9,11H,10H2,1H3,(H,22,23)

Standard InChI Key:  BVYKEWNTVXGSHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.1968   -1.7961    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -0.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -2.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -4.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -4.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 17  1  0
  2  8  1  0
  2 10  1  0
  3 18  2  0
  4  7  1  0
  4 14  2  0
  5 11  2  0
  5 14  1  0
  6 18  1  0
  6 19  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
  9 12  2  0
 10 13  2  0
 12 15  1  0
 13 16  1  0
 15 16  2  0
 17 18  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 24  2  0
 22 23  2  0
 22 25  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1431571

   2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(3-methylphenyl)acetamide

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: 349.42

Molecular Weight (Monoisotopic): 349.0885

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 0.98

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays