ID: ALA4752776

Max Phase: Preclinical

Molecular Formula: C16H10N2O2S3

Molecular Weight: 358.47

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CSc1ncnc2cc(-c3cc4ccccc4s3)sc12

Standard InChI:  InChI=1S/C16H10N2O2S3/c19-14(20)7-21-16-15-10(17-8-18-16)6-13(23-15)12-5-9-3-1-2-4-11(9)22-12/h1-6,8H,7H2,(H,19,20)

Standard InChI Key:  BNYXRPMABDQJJR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 358.47

Molecular Weight (Monoisotopic): 357.9904

AlogP: 4.75

#Rotatable Bonds: 4

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.39

CX Basic pKa: 1.94

CX LogP: 4.22

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -1.49

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