SID17412888

ID: ALA1603047

PubChem CID: 973021

Max Phase: Preclinical

Molecular Formula: C17H12N4S

Molecular Weight: 304.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1

Standard InChI:  InChI=1S/C17H12N4S/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-22-17(20-15)21-16-18-8-3-9-19-16/h1-11H,(H,18,19,20,21)

Standard InChI Key:  UXPSCBKPRNMVSD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.9384    0.2675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714    1.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    0.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -0.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2  6  1  0
  2  8  2  0
  3  8  1  0
  3 15  1  0
  4 15  2  0
  4 20  1  0
  5 15  1  0
  5 21  2  0
  6  7  1  0
  6 12  2  0
  7 10  1  0
  7 13  2  0
  9 10  2  0
  9 11  1  0
  9 16  1  0
 11 14  2  0
 11 17  1  0
 13 14  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603047

   (4-Naphthalen-2-yl-thiazol-2-yl)-pyrimidin-2-yl-amine

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: 304.38

Molecular Weight (Monoisotopic): 304.0783

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 50.70

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.41

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays