N-Phenyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

ID: ALA5078972

PubChem CID: 156770991

Max Phase: Preclinical

Molecular Formula: C15H10F3N3S

Molecular Weight: 321.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)s2)cc1

Standard InChI:  InChI=1S/C15H10F3N3S/c16-15(17,18)11-8-6-10(7-9-11)13-20-21-14(22-13)19-12-4-2-1-3-5-12/h1-9H,(H,19,21)

Standard InChI Key:  VPXGRSFZEBMZJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.8005  -27.4254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132  -28.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216  -27.4229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999  -29.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072  -29.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132  -29.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112  -28.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973  -28.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942  -28.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266  -28.5411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913  -29.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436  -29.4516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989  -30.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099  -30.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086  -30.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859  -29.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509  -29.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297  -28.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954  -27.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815  -27.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031  -28.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401  -29.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7  2  1  0
  2 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  4 11  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5078972

   ---

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: 321.33

Molecular Weight (Monoisotopic): 321.0548

AlogP: 4.97

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 0.20

CX LogP: 4.78

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -2.00

References

1. Tantawy AH, El-Behairy MF, Abd-Allah WH, Jiang H, Wang MQ, Marzouk AA..  (2021)  Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Fluorinated Candidates as PI3K Inhibitors: Targeting Fluorophilic Binding Sites.,  64  (23.0): [PMID:34791873] [10.1021/acs.jmedchem.1c01674]

Source

Source(1):

• Scientific Literature