SID57288042

ID: ALA1736997

Cas Number: 560997-06-0

PubChem CID: 2241376

Max Phase: Preclinical

Molecular Formula: C24H23N3S

Molecular Weight: 385.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1

Standard InChI:  InChI=1S/C24H23N3S/c1-3-7-18(8-4-1)15-19-11-13-27(14-12-19)23-22-21(20-9-5-2-6-10-20)16-28-24(22)26-17-25-23/h1-10,16-17,19H,11-15H2

Standard InChI Key:  HDQZPFYSPXWUDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    0.6477   -1.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -0.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -5.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2  7  1  0
  2 12  1  0
  2 13  1  0
  3  7  2  0
  3 11  1  0
  4  8  1  0
  4 11  2  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  9 14  2  0
  9 15  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 15 20  2  0
 16 17  1  0
 16 18  1  0
 16 21  1  0
 19 22  2  0
 20 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  2  0
 26 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736997

   4-(4-Benzylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine

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: 385.54

Molecular Weight (Monoisotopic): 385.1613

AlogP: 5.82

#Rotatable Bonds: 4

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.83

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.30

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