SID57288036

ID: ALA1736334

PubChem CID: 2461091

Max Phase: Preclinical

Molecular Formula: C27H34N4OS

Molecular Weight: 462.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1

Standard InChI:  InChI=1S/C27H34N4OS/c1-2-6-20(7-3-1)18-21-10-12-31(13-11-21)26-25-22-8-4-5-9-23(22)33-27(25)29-24(28-26)19-30-14-16-32-17-15-30/h1-3,6-7,21H,4-5,8-19H2

Standard InChI Key:  YKLWALAYHWOERT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.9114    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1242    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    5.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    6.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    5.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    6.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 11  1  0
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  4  8  1  0
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  5 10  2  0
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 26 29  2  0
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 29 31  1  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736334

   4-[[4-(4-Benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

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: 462.66

Molecular Weight (Monoisotopic): 462.2453

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.85

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