SID57288040

ID: ALA1720750

PubChem CID: 16582798

Max Phase: Preclinical

Molecular Formula: C20H21N3OS

Molecular Weight: 351.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2ncnc(N3CCC(C(=O)c4ccccc4)CC3)c2c1C

Standard InChI:  InChI=1S/C20H21N3OS/c1-13-14(2)25-20-17(13)19(21-12-22-20)23-10-8-16(9-11-23)18(24)15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3

Standard InChI Key:  PMNHLFLELQWCDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.3078    0.6759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -4.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 18  2  0
  3  7  1  0
  3 12  1  0
  3 13  1  0
  4  7  2  0
  4 11  1  0
  5  8  1  0
  5 11  2  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
  9 17  1  0
 10 19  1  0
 12 15  1  0
 13 16  1  0
 14 15  1  0
 14 16  1  0
 14 18  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1720750

   [1-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanone

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: 351.48

Molecular Weight (Monoisotopic): 351.1405

AlogP: 4.41

#Rotatable Bonds: 3

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.73

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

2. Zhou, Haibin and 18 more authors.  2019-12-26  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.  [PMID:31747516]

Source

Source(1):

• PubChem BioAssays