GSK973

ID: ALA4637208

Chembl Id: CHEMBL4637208

Max Phase: Preclinical

Molecular Formula: C23H23FN2O4

Molecular Weight: 410.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1

Standard InChI:  InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m1/s1

Standard InChI Key:  WZQLVEPIBAOOGF-RMMWZPCPSA-N

Alternative Forms

1. Parent:

   

   ALA4637208

   GSK973

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

Calculated Properties

Molecular Weight: 410.45

Molecular Weight (Monoisotopic): 410.1642

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.39

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.79

Np Likeness Score: 0.04

References

1. SGC Frankfurt.  (2021)  Data for DCP probe GSK973,  [10.6019/CHEMBL4630902]

2. Seal JT, Atkinson SJ, Bamborough P, Bassil A, Chung CW, Foley J, Gordon L, Grandi P, Gray JRJ, Harrison LA, Kruger RG, Matteo JJ, McCabe MT, Messenger C, Mitchell D, Phillipou A, Preston A, Prinjha RK, Rianjongdee F, Rioja I, Taylor S, Wall ID, Watson RJ, Woolven JM, Wyce A, Zhang XP, Demont EH..  (2021)  Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.,  64  (15.0): [PMID:34255512] [10.1021/acs.jmedchem.1c00365]

3. Lucas SCC, Atkinson SJ, Chung CW, Davis R, Gordon L, Grandi P, Gray JJR, Grimes T, Phillipou A, Preston AG, Prinjha RK, Rioja I, Taylor S, Tomkinson NCO, Wall I, Watson RJ, Woolven J, Demont EH..  (2021)  Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.,  64  (15.0): [PMID:34260229] [10.1021/acs.jmedchem.1c00344]

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

5. 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