SID24796667

ID: ALA1604032

PubChem CID: 971568

Max Phase: Preclinical

Molecular Formula: C18H20N2OS

Molecular Weight: 312.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1

Standard InChI:  InChI=1S/C18H20N2OS/c22-18(19-14-8-4-5-9-14)20-16-12-6-7-13-17(16)21-15-10-2-1-3-11-15/h1-3,6-7,10-14H,4-5,8-9H2,(H2,19,20,22)

Standard InChI Key:  DKAXCXMOXXOTKQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0705   -1.8291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    1.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -0.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -1.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  5  1  0
  2  7  1  0
  3  6  1  0
  3  8  1  0
  4  8  1  0
  4 11  1  0
  5  6  1  0
  5 10  2  0
  6  9  2  0
  7 14  2  0
  7 15  1  0
  9 12  1  0
 10 13  1  0
 11 16  1  0
 11 17  1  0
 12 13  2  0
 14 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604032

   1-Cyclopentyl-3-(2-phenoxyphenyl)thiourea

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: 312.44

Molecular Weight (Monoisotopic): 312.1296

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 33.29

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.30

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays