FHT_2344

ID: ALA5308262

Max Phase: Preclinical

Molecular Formula: C23H24N6O5S2

Molecular Weight: 528.62

Names and Identifiers

Canonical SMILES:  COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1

Standard InChI:  InChI=1S/C23H24N6O5S2/c1-28-9-8-18(27-28)15-5-4-6-16(11-15)20-14-35-23(25-20)26-22(31)19(13-34-2)24-21(30)17-7-10-29(12-17)36(3,32)33/h4-12,14,19H,13H2,1-3H3,(H,24,30)(H,25,26,31)/t19-/m0/s1

Standard InChI Key:  APLVGTKXOIMODQ-IBGZPJMESA-N

Molfile:  

C23H24N6O5S2
     RDKit          2D

 36 39  0  0  1  0  0  0  0  0999 V2000
   17.0001  -13.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3787  -12.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7521  -13.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7521  -15.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3822  -15.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0001  -15.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224  -12.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699  -13.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059  -12.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009  -10.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4563  -11.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1058   -9.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5156   -9.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -8.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1302   -8.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -7.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -7.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -5.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -5.0374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -3.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -4.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1302   -5.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5156   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205  -10.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0545   -6.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4668   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1318  -12.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2982  -11.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8559  -10.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6521  -12.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5865  -13.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2453  -12.1550    0.0000 C   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
  6  5  2  0
  1  6  1  0
  1  7  1  0
  8  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 22 20  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 16 26  2  0
 14 27  1  1
 13 28  2  0
 27 29  1  0
 29 30  1  0
  3 31  1  0
 32 31  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5308262

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.62

Molecular Weight (Monoisotopic): 528.1250

AlogP: 2.20

#Rotatable Bonds: 9

Polar Surface Area: 137.21

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.73

CX Basic pKa: 2.11

CX LogP: 1.86

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.77

References

1. SGC Frankfurt.  (2022)  Data for DCP probe FHT-2344,  [10.6019/CHEMBL5303766]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt