SID49722233

ID: ALA1363652

PubChem CID: 20899347

Max Phase: Preclinical

Molecular Formula: C24H27NO4S

Molecular Weight: 425.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)o2)cc1

Standard InChI:  InChI=1S/C24H27NO4S/c1-17(2)28-21-10-8-19(9-11-21)14-25-24(26)23-13-12-22(29-23)16-30(27)15-20-6-4-18(3)5-7-20/h4-13,17H,14-16H2,1-3H3,(H,25,26)

Standard InChI Key:  KYAAEDONPATQPY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.3903   -2.9683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739   -3.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514   -7.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826   -3.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8135   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585   -5.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963   -5.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100   -8.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4550   -6.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 12  1  0
  1 16  1  0
  2  7  1  0
  2  8  1  0
  3  9  2  0
  4 17  1  0
  4 27  1  0
  6  9  1  0
  6 14  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
 10 11  1  0
 13 14  1  0
 13 18  2  0
 13 19  1  0
 15 16  1  0
 15 22  2  0
 15 23  1  0
 17 20  2  0
 17 21  1  0
 18 20  1  0
 19 21  2  0
 22 25  1  0
 23 26  2  0
 24 25  2  0
 24 26  1  0
 24 28  1  0
 27 29  1  0
 27 30  1  0
M  CHG  2   1   1   5  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1363652

   5-{[(4-Methylphenyl)methanesulfinyl]methyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}furan-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: 425.55

Molecular Weight (Monoisotopic): 425.1661

AlogP: 4.75

#Rotatable Bonds: 9

Polar Surface Area: 74.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.93

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays