[2-(3-fluoro-4-oxazol-2-yl-phenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

ID: ALA5093513

PubChem CID: 146446513

Max Phase: Preclinical

Molecular Formula: C27H26FN5O4S

Molecular Weight: 535.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1

Standard InChI:  InChI=1S/C27H26FN5O4S/c28-24-14-22(4-5-23(24)27-30-8-11-37-27)38(35,36)33-16-19-13-25(31-15-20(19)17-33)26(34)18-2-1-3-21(12-18)32-9-6-29-7-10-32/h1-5,8,11-15,26,29,34H,6-7,9-10,16-17H2

Standard InChI Key:  HAEVTSQPBFZEOI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
   -3.4380   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -2.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -1.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    1.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103    1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -0.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -0.2372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  1  0
 17 15  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 18 25  2  0
 18 26  2  0
 27 22  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 32  1  1  0
 32 33  1  0
 34 33  1  0
 35 34  1  0
 36 35  1  0
 32 37  1  0
 37 36  1  0
 23 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093513

   ---

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: 535.60

Molecular Weight (Monoisotopic): 535.1690

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 111.80

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 8.88

CX LogP: 2.22

CX LogD: 0.73

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.12

References

1.  (2020)  Inhibiting ubiquitin specific peptidase 9x, 

Source

Source(1):

• Patent Bioactivity Data