SID57287838

ID: ALA1712106

Cas Number: 296773-22-3

PubChem CID: 403054

Max Phase: Preclinical

Molecular Formula: C22H25N3S

Molecular Weight: 363.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1

Standard InChI:  InChI=1S/C22H25N3S/c1-2-6-16(7-3-1)14-17-10-12-25(13-11-17)21-20-18-8-4-5-9-19(18)26-22(20)24-15-23-21/h1-3,6-7,15,17H,4-5,8-14H2

Standard InChI Key:  KJWBUEGRVTXADP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.3721   -1.0584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    3.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    4.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    5.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    5.8021    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 12  2  0
  4  8  2  0
  4 12  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  9 11  1  0
 10 15  1  0
 11 16  1  0
 13 18  1  0
 14 19  1  0
 15 16  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1712106

   4-(4-Benzyl-1-piperidinyl)-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: 363.53

Molecular Weight (Monoisotopic): 363.1769

AlogP: 5.03

#Rotatable Bonds: 3

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: 3.68

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.67

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