(6-(4-(Methylthio)phenyl)thieno[3,2-d]pyrimidin-4-yl)-glycine

ID: ALA4763345

PubChem CID: 162659921

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S2

Molecular Weight: 331.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cc3ncnc(NCC(=O)O)c3s2)cc1

Standard InChI:  InChI=1S/C15H13N3O2S2/c1-21-10-4-2-9(3-5-10)12-6-11-14(22-12)15(18-8-17-11)16-7-13(19)20/h2-6,8H,7H2,1H3,(H,19,20)(H,16,17,18)

Standard InChI Key:  YQQOYSLULNYKGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.5012   -7.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1912   -8.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -7.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   -6.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151   -6.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535  -10.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575  -10.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673  -10.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813   -9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1814   -9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -9.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429  -10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335  -10.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6640   -9.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9506  -10.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476  -10.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1646  -10.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847  -10.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877   -9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3707   -9.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018  -10.0881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -10.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 12 13  2  0
 13 14  1  0
  8 12  1  0
  9 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 18 21  1  0
 13 15  1  0
  2 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763345

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.42

Molecular Weight (Monoisotopic): 331.0449

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 75.11

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.65

CX Basic pKa: 3.57

CX LogP: 2.61

CX LogD: 0.19

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.51

References

1. Picado A,Chaikuad A,Wells CI,Shrestha S,Zuercher WJ,Pickett JE,Kwarcinski FE,Sinha P,de Silva CS,Zutshi R,Liu S,Kannan N,Knapp S,Drewry DH,Willson TM.  (2020)  A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.,  63  (23.0): [PMID:33215924] [10.1021/acs.jmedchem.0c01174]

Source

Source(1):

• Scientific Literature