2-((6-(4-Morpholinophenyl)thieno[3,2-d]pyrimidin-4-yl)-thio)acetic Acid

ID: ALA4753926

PubChem CID: 162654285

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S2

Molecular Weight: 387.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1ncnc2cc(-c3ccc(N4CCOCC4)cc3)sc12

Standard InChI:  InChI=1S/C18H17N3O3S2/c22-16(23)10-25-18-17-14(19-11-20-18)9-15(26-17)12-1-3-13(4-2-12)21-5-7-24-8-6-21/h1-4,9,11H,5-8,10H2,(H,22,23)

Standard InChI Key:  YVTPTPXZZPLFIC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.8208   -6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -5.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248   -7.2031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -9.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029   -9.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129   -9.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   -8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -8.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -8.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -9.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4752   -8.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991   -8.1924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2923   -8.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6963   -9.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9266   -8.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5227   -8.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7055   -8.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7420   -8.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1447   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583   -9.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3754   -8.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9728   -8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1530   -8.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753926

   ---

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: 387.49

Molecular Weight (Monoisotopic): 387.0711

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 75.55

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.33

CX Basic pKa: 2.04

CX LogP: 3.23

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.80

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