N-[3-fluoro-4'-(trifluoromethyl)-4-biphenylyl]urea

ID: ALA243668

Chembl Id: CHEMBL243668

PubChem CID: 11709173

Max Phase: Preclinical

Molecular Formula: C14H10F4N2O

Molecular Weight: 298.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F

Standard InChI:  InChI=1S/C14H10F4N2O/c15-11-7-9(3-6-12(11)20-13(19)21)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H3,19,20,21)

Standard InChI Key:  IJERYHSCLRZINL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA243668

   N-[3-Fluoro-4'-(trifluoromethyl)-4-biphenylyl]urea

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: 298.24

Molecular Weight (Monoisotopic): 298.0729

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.61

References

1. Parrish CA, Adams ND, Auger KR, Burgess JL, Carson JD, Chaudhari AM, Copeland RA, Diamond MA, Donatelli CA, Duffy KJ, Faucette LF, Finer JT, Huffman WF, Hugger ED, Jackson JR, Knight SD, Luo L, Moore ML, Newlander KA, Ridgers LH, Sakowicz R, Shaw AN, Sung CM, Sutton D, Wood KW, Zhang SY, Zimmerman MN, Dhanak D..  (2007)  Novel ATP-competitive kinesin spindle protein inhibitors.,  50  (20): [PMID:17725339] [10.1021/jm070435y]

2. Luo L, Parrish CA, Nevins N, McNulty DE, Chaudhari AM, Carson JD, Sudakin V, Shaw AN, Lehr R, Zhao H, Sweitzer S, Lad L, Wood KW, Sakowicz R, Annan RS, Huang PS, Jackson JR, Dhanak D, Copeland RA, Auger KR..  (2007)  ATP-competitive inhibitors of the mitotic kinesin KSP that function via an allosteric mechanism.,  3  (11): [PMID:17922005] [10.1038/nchembio.2007.34]

3. Takeuchi T, Oishi S, Watanabe T, Ohno H, Sawada J, Matsuno K, Asai A, Asada N, Kitaura K, Fujii N..  (2011)  Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors.,  54  (13): [PMID:21599002] [10.1021/jm200448n]

Source

Source(1):

• Scientific Literature