NA

ID: ALA4648792

PubChem CID: 156021641

Max Phase: Preclinical

Molecular Formula: C22H24N2O4S2

Molecular Weight: 444.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)C1CC2c3c(c4ccccc4n3S(C)(=O)=O)CC1N2Cc1ccccc1

Standard InChI:  InChI=1S/C22H24N2O4S2/c1-29(25,26)21-13-20-22-17(12-19(21)23(20)14-15-8-4-3-5-9-15)16-10-6-7-11-18(16)24(22)30(2,27)28/h3-11,19-21H,12-14H2,1-2H3

Standard InChI Key:  DIHRJSQYIBGXIC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   36.5251   -5.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5294   -6.3009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.2646   -5.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2981   -9.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -9.0605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.5871   -9.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4459   -7.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2956   -7.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9535   -8.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7785   -8.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6376   -6.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7703   -9.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2896   -7.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3732   -6.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1147   -6.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6852   -6.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4906   -5.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2998   -5.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5810   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0497   -4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2381   -4.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9649   -5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9582   -7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7826   -6.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9500   -6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5326   -5.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7009   -5.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2881   -6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7089   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5393   -7.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7 11  1  0
  8 15  1  0
  7  9  1  0
  8 10  1  0
  9 10  1  0
 11 14  1  0
  9  5  1  0
  5 12  1  0
  7 13  1  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16  2  1  0
  2 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648792

   ---

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: 444.58

Molecular Weight (Monoisotopic): 444.1177

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 76.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.16

References

1. Lowe RA, Taylor D, Chibale K, Nelson A, Marsden SP..  (2020)  Synthesis and evaluation of the performance of a small molecule library based on diverse tropane-related scaffolds.,  28  (9): [PMID:32209295] [10.1016/j.bmc.2020.115442]

Source

Source(1):

• Scientific Literature