ID: ALA4796519

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S3

Molecular Weight: 364.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C[S+]([O-])c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1

Standard InChI:  InChI=1S/C15H12N2O3S3/c1-23(20)10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)

Standard InChI Key:  UBOBTHCDTWTSBG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 364.47

Molecular Weight (Monoisotopic): 364.0010

AlogP: 3.27

#Rotatable Bonds: 5

Polar Surface Area: 86.14

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.18

CX Basic pKa: 2.01

CX LogP: 2.08

CX LogD: -0.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -1.18

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