SID24390594

ID: ALA1602938

Cas Number: 872869-39-1

PubChem CID: 16013517

Max Phase: Preclinical

Molecular Formula: C22H22N2O5S

Molecular Weight: 426.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)oc2c1

Standard InChI:  InChI=1S/C22H22N2O5S/c1-15-5-10-18-19(25)14-21(29-20(18)13-15)22(26)23-16-6-8-17(9-7-16)30(27,28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,26)

Standard InChI Key:  YWYSPZSDAOTZKM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.6310   -1.1289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -3.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -6.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -0.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -2.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -5.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468   -5.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   -4.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1  9  1  0
  2 11  1  0
  2 12  1  0
  5 13  2  0
  6 14  2  0
  7 24  1  0
  7 25  1  0
  8 14  1  0
  8 16  1  0
  9 17  2  0
  9 18  1  0
 10 11  2  0
 10 13  1  0
 10 20  1  0
 11 19  1  0
 12 14  1  0
 12 15  2  0
 13 15  1  0
 16 21  2  0
 16 22  1  0
 17 21  1  0
 18 22  2  0
 19 23  2  0
 20 26  2  0
 23 26  1  0
 23 30  1  0
 24 27  1  0
 25 28  1  0
 27 29  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602938

   7-methyl-4-oxo-N-[4-(piperidin-1-ylsulfonyl)phenyl]-4H-chromene-2-carboxamide

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: 426.49

Molecular Weight (Monoisotopic): 426.1249

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays