1-(5-chloropyridin-2-yl)-3-(3-cyano-5-fluorophenyl)urea

ID: ALA4461592

Cas Number: 1439095-16-5

PubChem CID: 73755217

Product Number: V614804, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H8ClFN4O

Molecular Weight: 290.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(F)cc(NC(=O)Nc2ccc(Cl)cn2)c1

Standard InChI:  InChI=1S/C13H8ClFN4O/c14-9-1-2-12(17-7-9)19-13(20)18-11-4-8(6-16)3-10(15)5-11/h1-5,7H,(H2,17,18,19,20)

Standard InChI Key:  KDANLHLWAYNCMV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.1433   -7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422   -8.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502   -8.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599   -8.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570   -7.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -8.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753   -8.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6836   -8.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740   -7.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907   -8.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0978   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8043   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8035   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3865   -7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0841   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0799   -5.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5125   -8.8039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -7.1733    0.0000 Cl  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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  3  0
 15 17  1  0
 13 19  1  0
  1 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4461592

   VU0463841

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: 290.69

Molecular Weight (Monoisotopic): 290.0371

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 77.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: 1.91

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -2.77

References

1. Ghosh AK, Brindisi M..  (2020)  Urea Derivatives in Modern Drug Discovery and Medicinal Chemistry.,  63  (6): [PMID:31789518] [10.1021/acs.jmedchem.9b01541]

Source

Source(1):

• Scientific Literature