C0225818

ID: ALA4514638

Cas Number: 1251629-86-3

PubChem CID: 49662916

Max Phase: Preclinical

Molecular Formula: C22H20ClN5O2S

Molecular Weight: 453.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(Cl)ccc4C)nc23)c(C)c1

Standard InChI:  InChI=1S/C22H20ClN5O2S/c1-13-4-7-18(15(3)10-13)31-21-20-26-28(22(30)27(20)9-8-24-21)12-19(29)25-17-11-16(23)6-5-14(17)2/h4-11H,12H2,1-3H3,(H,25,29)

Standard InChI Key:  VNVPHAFNPSKRSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -3.0138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -3.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -5.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -6.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -5.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -5.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -6.1805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 12 16  1  0
  3 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
 17 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514638

   N-phenyl-N'-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea

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: 453.96

Molecular Weight (Monoisotopic): 453.1026

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 81.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: ┄

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -2.35

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Karazin Kharkiv National University (Ukraine) compounds,  [10.6019/CHEMBL4513146]

Source

Source(1):

• CO-ADD antimicrobial screening data