1-(4-chlorophenyl)-3-(3-(5-methylthiophen-3-yl)phenyl)urea

ID: ALA4513876

PubChem CID: 135376391

Max Phase: Preclinical

Molecular Formula: C18H15ClN2OS

Molecular Weight: 342.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1

Standard InChI:  InChI=1S/C18H15ClN2OS/c1-12-9-14(11-23-12)13-3-2-4-17(10-13)21-18(22)20-16-7-5-15(19)6-8-16/h2-11H,1H3,(H2,20,21,22)

Standard InChI Key:  AYAACBJWHNAPHK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.8520  -14.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508  -15.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5589  -16.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685  -15.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2657  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5571  -14.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442  -14.5115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9769  -16.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6840  -15.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3923  -16.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6827  -14.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994  -15.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8064  -16.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5130  -15.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5122  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988  -14.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952  -14.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2213  -16.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3077  -16.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072  -17.1198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5150  -16.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9675  -15.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3276  -16.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 14 18  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513876

   ---

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: 342.85

Molecular Weight (Monoisotopic): 342.0594

AlogP: 6.02

#Rotatable Bonds: 3

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.47

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.80

References

1. Kargbo RB..  (2018)  Allosteric CB₁ Receptor Modulators for the Treatment of CB₁ Related Diseases and Conditions.,  9  (12): [PMID:30613319] [10.1021/acsmedchemlett.8b00575]

Source

Source(1):

• Scientific Literature