SID24387853

ID: ALA1604918

PubChem CID: 16011276

Max Phase: Preclinical

Molecular Formula: C27H27N3O5S

Molecular Weight: 505.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2nc(-c3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)oc2C)cc1

Standard InChI:  InChI=1S/C27H27N3O5S/c1-18-3-11-23(12-4-18)34-17-25-19(2)35-27(30-25)22-9-7-21(8-10-22)26(31)29-16-15-20-5-13-24(14-6-20)36(28,32)33/h3-14H,15-17H2,1-2H3,(H,29,31)(H2,28,32,33)

Standard InChI Key:  RHIKHJMXGFQJFW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.5835   -7.6661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685   -8.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -7.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -2.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -0.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -3.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161   -8.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -5.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -6.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -6.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  9  1  0
  1 20  1  0
  2 10  1  0
  2 13  1  0
  3 17  1  0
  3 26  1  0
  6 21  2  0
  7 10  2  0
  7 12  1  0
  8 21  1  0
  8 30  1  0
 10 11  1  0
 11 15  2  0
 11 16  1  0
 12 13  2  0
 12 17  1  0
 13 22  1  0
 14 18  2  0
 14 19  1  0
 14 21  1  0
 15 18  1  0
 16 19  2  0
 20 24  2  0
 20 25  1  0
 23 27  2  0
 23 28  1  0
 23 29  1  0
 24 27  1  0
 25 28  2  0
 26 31  2  0
 26 32  1  0
 29 30  1  0
 31 34  1  0
 32 35  2  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604918

   4-{5-Methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-YL}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

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: 505.60

Molecular Weight (Monoisotopic): 505.1671

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 124.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.22

CX Basic pKa: 0.26

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays