BAY-386

ID: ALA4764659

PubChem CID: 162661374

Max Phase: Preclinical

Molecular Formula: C22H25F3N4O5S3

Molecular Weight: 578.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N1CCS(=O)(=O)CC1)N1C[C@@](S)(c2ccc(OC(F)(F)F)cc2)C[C@@](S)(c2nc(C3CC3)no2)C1

Standard InChI:  InChI=1S/C22H25F3N4O5S3/c23-22(24,25)33-16-5-3-15(4-6-16)20(35)11-21(36,18-26-17(27-34-18)14-1-2-14)13-29(12-20)19(30)28-7-9-37(31,32)10-8-28/h3-6,14,35-36H,1-2,7-13H2/t20-,21+/m1/s1

Standard InChI Key:  FWONKSVKZWQNPN-RTWAWAEBSA-N

Molfile:  

     RDKit          2D

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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3886   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -7.9724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4031   -6.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -7.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0690   -5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824   -7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -8.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 31 35  2  0
 35 36  1  0
 27 37  1  0
 10  3  1  0
 37 11  1  0
 25 15  1  0
 36 29  1  0
 34 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764659

   ---

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: 578.66

Molecular Weight (Monoisotopic): 578.0939

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 105.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.97

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -1.08

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

3. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

4. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

5. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

6. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library