NVS_MALT1

ID: ALA4568735

PubChem CID: 155560620

Max Phase: Preclinical

Molecular Formula: C24H27ClF3N5O4S

Molecular Weight: 574.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12

Standard InChI:  InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1

Standard InChI Key:  NVGROBHDOYRPAN-FPTDNZKUSA-N

Molfile:  

C24H27ClF3N5O4S
     RDKit          2D

 38 41  0  0  1  0  0  0  0  0999 V2000
    7.0435  -12.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440  -11.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -9.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430   -9.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430  -11.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -9.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798  -10.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974  -11.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -8.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0370   -9.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0387  -11.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338  -12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319  -11.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356   -8.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -12.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0300  -11.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5290  -12.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0280  -11.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5270  -12.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0260  -11.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0260   -9.7050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0280   -9.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5270   -8.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8915   -8.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6979  -10.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5290  -14.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -14.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8589  -14.5426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5310  -15.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2029  -14.5331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489  -10.5588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0300  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -7.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -6.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -5.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
  2  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  2  0
 14 13  1  0
 15 11  2  0
 16 15  1  0
 16 14  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 20 24  1  0
 25 24  1  0
 23 25  1  0
 23 26  2  0
 23 27  2  0
 19 28  2  0
 17 29  1  6
 29 30  1  0
 29 31  1  0
 29 32  1  0
  8 33  1  0
 18 34  1  0
 35  4  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568735

   NVS-MALT1

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: 574.03

Molecular Weight (Monoisotopic): 573.1424

AlogP: 4.72

#Rotatable Bonds: 7

Polar Surface Area: 105.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.39

References

1. SGC Frankfurt.  (2021)  Data for DCP probe NVS-MALT1,  [10.6019/CHEMBL4507320]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

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

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(3):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library