JYQ88

ID: ALA4802053

Chembl Id: CHEMBL4802053

PubChem CID: 162677485

Max Phase: Preclinical

Molecular Formula: C14H16N8O2S

Molecular Weight: 360.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1

Standard InChI:  InChI=1S/C14H16N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h9H,1-7H2,(H,18,19,24)/t9-/m1/s1

Standard InChI Key:  KIWKRCCIHSGWQS-SECBINFHSA-N

Alternative Forms

1. Parent:

   

   ALA4802053

   JYQ88

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: 360.40

Molecular Weight (Monoisotopic): 360.1117

AlogP: 1.08

#Rotatable Bonds: 4

Polar Surface Area: 138.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: ┄

CX LogP: 0.11

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -1.96

References

1. SGC Frankfurt.  (2021)  Data for DCP probe 8RK64,  [10.6019/CHEMBL4800724]

2. Jia Y, Kim RQ, Kooij R, Ovaa H, Sapmaz A, Geurink PP..  (2022)  Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.,  65  (19.0): [PMID:36149939] [10.1021/acs.jmedchem.2c01113]

3. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

4. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(3):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library