1-(2,5-dimethoxyphenyl)-3-(3-fluorophenyl)urea

ID: ALA4514971

Cas Number: 218136-60-8

PubChem CID: 310959

Max Phase: Preclinical

Molecular Formula: C15H15FN2O3

Molecular Weight: 290.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)Nc2cccc(F)c2)c1

Standard InChI:  InChI=1S/C15H15FN2O3/c1-20-12-6-7-14(21-2)13(9-12)18-15(19)17-11-5-3-4-10(16)8-11/h3-9H,1-2H3,(H2,17,18,19)

Standard InChI Key:  TUUXZSFROGBKSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.7114  -14.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102  -15.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183  -15.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279  -15.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251  -14.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165  -14.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313  -14.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405  -14.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467  -14.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436  -15.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559  -14.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036  -14.2886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559  -15.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643  -15.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715  -15.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657  -14.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568  -14.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500  -13.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543  -13.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670  -16.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606  -17.1328    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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
  1 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514971

   1-(2,5-Dimethoxyphenyl)-3-(3-fluorophenyl)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: 290.29

Molecular Weight (Monoisotopic): 290.1067

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.55

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -1.81

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature