ID: ALA4794509

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S2

Molecular Weight: 328.42

Molecule Type: Unknown

Representations

Canonical SMILES:  C=Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1

Standard InChI:  InChI=1S/C16H12N2O2S2/c1-2-10-3-5-11(6-4-10)13-7-12-15(22-13)16(18-9-17-12)21-8-14(19)20/h2-7,9H,1,8H2,(H,19,20)

Standard InChI Key:  VMPKPSHIYIYJEW-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: 328.42

Molecular Weight (Monoisotopic): 328.0340

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.28

CX Basic pKa: 2.01

CX LogP: 4.08

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.16

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