SID81080223

ID: ALA1720343

PubChem CID: 41724711

Max Phase: Preclinical

Molecular Formula: C18H17N3OS

Molecular Weight: 323.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1

Standard InChI:  InChI=1S/C18H17N3OS/c22-16(13-4-2-1-3-5-13)14-6-9-21(10-7-14)17-15-8-11-23-18(15)20-12-19-17/h1-5,8,11-12,14H,6-7,9-10H2

Standard InChI Key:  OXCBRRTZSBVNKE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.6302    0.6689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -1.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -5.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -5.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 14  1  0
  2 13  2  0
  3  7  1  0
  3 11  1  0
  3 12  1  0
  4  7  1  0
  4 15  2  0
  5  8  2  0
  5 15  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 14  2  0
 10 13  1  0
 10 16  1  0
 10 17  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1720343

   Phenyl-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone

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: 323.42

Molecular Weight (Monoisotopic): 323.1092

AlogP: 3.79

#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: 3.95

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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