SID173028052

ID: ALA3561870

PubChem CID: 73058504

Max Phase: Preclinical

Molecular Formula: C25H26N2O4S

Molecular Weight: 450.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1

Standard InChI:  InChI=1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3

Standard InChI Key:  NADNOPSVGHDFRP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.7807    0.7987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063   -0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    0.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 22  1  0
  2 13  2  0
  3 23  1  0
  3 32  1  0
  4 23  2  0
  5 29  2  0
  6  8  1  0
  6 10  1  0
  6 11  1  0
  7 24  1  0
  7 29  1  0
  7 30  1  0
  8  9  2  0
  8 16  1  0
  9 12  1  0
  9 13  1  0
 10 12  2  0
 10 19  1  0
 11 14  2  0
 11 15  1  0
 13 18  1  0
 14 20  1  0
 15 21  2  0
 17 20  2  0
 17 21  1  0
 17 23  1  0
 22 25  2  0
 22 26  1  0
 24 27  2  0
 24 28  1  0
 25 27  1  0
 26 28  2  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561870

   Methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.56

Molecular Weight (Monoisotopic): 450.1613

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 68.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays