TP_051n

ID: ALA5079207

Chembl Id: CHEMBL5079207

PubChem CID: 166627367

Max Phase: Preclinical

Molecular Formula: C27H27FO6S

Molecular Weight: 498.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1

Standard InChI:  InChI=1S/C27H27FO6S/c1-17-12-23(34-21-8-10-35(31,32)11-9-21)13-18(2)26(17)20-5-3-4-19(14-20)16-33-22-6-7-24(27(29)30)25(28)15-22/h3-7,12-15,21H,8-11,16H2,1-2H3,(H,29,30)

Standard InChI Key:  OLFCZVVFPNDHIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5079207

   ---

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: 498.57

Molecular Weight (Monoisotopic): 498.1512

AlogP: 5.34

#Rotatable Bonds: 7

Polar Surface Area: 89.90

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.61

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.60

References

1. SGC Frankfurt.  (2022)  Data for DCP probe TP-051,  [10.6019/CHEMBL5058642]

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

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

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library