SID81080222

ID: ALA1729867

PubChem CID: 42640809

Max Phase: Preclinical

Molecular Formula: C18H16FN3OS

Molecular Weight: 341.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)C1CCN(c2ncnc3sccc23)CC1

Standard InChI:  InChI=1S/C18H16FN3OS/c19-14-3-1-12(2-4-14)16(23)13-5-8-22(9-6-13)17-15-7-10-24-18(15)21-11-20-17/h1-4,7,10-11,13H,5-6,8-9H2

Standard InChI Key:  OGEOPCYGVYMXDV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.6426    0.6727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -5.7698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -4.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -5.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 15  1  0
  2 22  1  0
  3 14  2  0
  4  8  1  0
  4 12  1  0
  4 13  1  0
  5  8  1  0
  5 16  2  0
  6  9  2  0
  6 16  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
 10 15  2  0
 11 14  1  0
 11 17  1  0
 11 18  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1729867

   (4-Fluorophenyl)-[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: 341.41

Molecular Weight (Monoisotopic): 341.0998

AlogP: 3.93

#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: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.09

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