NVS_MALT1_C

ID: ALA4584981

PubChem CID: 155561913

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-RCDICMHDSA-N

Molfile:  

C24H27ClF3N5O4S
     RDKit          2D

 38 41  0  0  1  0  0  0  0  0999 V2000
   15.6107  -12.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9386  -13.2611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107  -14.5488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2826  -13.2516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -9.2773    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9772  -10.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -7.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -3.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -4.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -5.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097   -8.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6087  -12.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7777   -8.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9712   -6.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077   -8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6067   -7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1057   -8.4235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1057  -10.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6067  -11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077  -10.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6087  -11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097  -10.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107  -11.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6153   -7.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117   -8.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -10.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6136  -11.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184  -10.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1168   -8.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4217   -7.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227  -10.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -8.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -7.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -8.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238  -10.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232  -11.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  6  7  1  0
  7  5  1  0
  7  8  2  0
 10  9  1  0
 12 11  1  6
 12 10  1  0
 18 17  1  0
 19 18  1  0
 19 16  2  0
 19 15  2  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 22 17  1  0
 22 23  1  0
 23 14  2  0
 24 23  1  0
 24 13  1  0
 25 24  1  0
 25  1  1  1
 27 26  1  0
 27 28  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 31 30  1  0
 26 31  2  0
 32 31  1  0
 34 33  1  0
 34 32  1  0
 35 34  2  0
 12 35  1  0
 36 35  1  0
 36  8  1  0
 37 36  1  0
 37  6  2  0
 38 37  1  0
 38 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4584981

   NVS-MALT1-C

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: 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