BAY-024

ID: ALA5303519

Max Phase: Preclinical

Molecular Formula: C22H21F6N7O2S

Molecular Weight: 561.51

Names and Identifiers

Canonical SMILES:  Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@H]2CCCN(CC(F)(F)F)C2)nc1

Standard InChI:  InChI=1S/C22H21F6N7O2S/c1-12-18(20(38-34-12)33-16-9-29-15(8-30-16)22(26,27)28)19(36)32-13-4-5-17(31-7-13)37-14-3-2-6-35(10-14)11-21(23,24)25/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H,30,33)(H,32,36)/t14-/m0/s1

Standard InChI Key:  HDBHBPXYAAGNAA-AWEZNQCLSA-N

Molfile:  

     RDKit          2D

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  5 17  2  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
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 24 37  1  0
 37 38  2  0
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 38 21  1  0
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 36 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5303519

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 561.51

Molecular Weight (Monoisotopic): 561.1382

AlogP: 5.06

#Rotatable Bonds: 7

Polar Surface Area: 105.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.28

CX Basic pKa: 3.21

CX LogP: 5.15

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.89

References

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

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

Source

Source(1):

• EUbOPEN Chemogenomic Library