SID57287843

ID: ALA1711955

PubChem CID: 22330557

Max Phase: Preclinical

Molecular Formula: C29H31N3S

Molecular Weight: 453.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)c3c4c(sc3n2)CCCC4)cc1

Standard InChI:  InChI=1S/C29H31N3S/c1-3-9-21(10-4-1)19-23-15-17-32(18-16-23)28-27-24-13-7-8-14-25(24)33-29(27)31-26(30-28)20-22-11-5-2-6-12-22/h1-6,9-12,23H,7-8,13-20H2

Standard InChI Key:  XWVGOOYDDXSLLC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   -2.6179   -0.7157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    0.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2  8  1  0
  2 13  1  0
  2 14  1  0
  3  7  1  0
  3 10  2  0
  4  8  2  0
  4 10  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 11  1  0
  9 12  1  0
 10 15  1  0
 11 16  1  0
 12 17  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 17  1  0
 18 19  1  0
 18 20  1  0
 18 22  1  0
 21 23  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 27  2  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 27 30  1  0
 28 31  1  0
 29 32  2  0
 31 33  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1711955

   2-Benzyl-4-(4-benzylpiperidino)-5,6,7,8-tetrahydro[1]benzothieno[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: 453.66

Molecular Weight (Monoisotopic): 453.2239

AlogP: 6.62

#Rotatable Bonds: 5

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: 3.82

CX LogP: 8.63

CX LogD: 8.63

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.41

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