MRIA9

ID: ALA5090394

PubChem CID: 162642759

Max Phase: Preclinical

Molecular Formula: C24H22ClFN6O3

Molecular Weight: 496.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

Standard InChI:  InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-

Standard InChI Key:  QKNBRNSGPNCARD-SGNKCFNYSA-N

Molfile:  

     RDKit          2D

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    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   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
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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 18 19  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  2  0
 35  3  1  0
 34  6  1  0
 21  9  1  0
 33 27  1  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5090394

   ---

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: 496.93

Molecular Weight (Monoisotopic): 496.1426

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 117.18

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 2.84

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.91

References

1.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET),  [10.6019/CHEMBL5058541]

2. Tesch R, Rak M, Raab M, Berger LM, Kronenberger T, Joerger AC, Berger BT, Abdi I, Hanke T, Poso A, Strebhardt K, Sanhaji M, Knapp S..  (2021)  Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.,  64  (12.0): [PMID:34086472] [10.1021/acs.jmedchem.0c02144]

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

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

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library